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Molecule
L-Ornithine, N5-[Imino[[(4-Methoxy-2,3,6-Trimethylphenyl)Sulfonyl]Amino]Methyl]-N2-[(Phenylmethoxy)Carbonyl]-, Compd. With Cyclohexanamine (1:1)
CAS: 80745-09-1 · C30H45N5O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80745-09-1
- Molecular Formula
- C30H45N5O7S
- Molecular Mass
- 619.78 g/mol
Identifiers
CAS Registry Number
80745-09-1
SMILES
COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OCc2ccccc2)C(=O)O)c(C)c1C.NC1CCCCC1
InChI Key
MDRGEGBEEQDQPG-FYZYNONXSA-N
InChI
InChI=1S/C24H32N4O7S.C6H13N/c1-15-13-20(34-4)16(2)17(3)21(15)36(32,33)28-23(25)26-12-8-11-19(22(29)30)27-24(31)35-14-18-9-6-5-7-10-18;7-6-4-2-1-3-5-6/h5-7,9-10,13,19H,8,11-12,14H2,1-4H3,(H,27,31)(H,29,30)(H3,25,26,28);6H,1-5,7H2/t19-;/m0./s1
Names and Synonyms
- L-Ornithine, N5-[Imino[[(4-Methoxy-2,3,6-Trimethylphenyl)Sulfonyl]Amino]Methyl]-N2-[(Phenylmethoxy)Carbonyl]-, Compd. With Cyclohexanamine (1:1) Synonym
- L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 619.78 g/mol | CAS Common Chemistry |
| 619.7849999999999 g/mol | RDKit | |
| 619.785 g/mol | RDKit | |
| 619.778 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCNC(=N)NS(=O)(=O)C=2C(=CC(OC)=C(C2C)C)C.NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C24H32N4O7S.C6H13N/c1-15-13-20(34-4)16(2)17(3)21(15)36(32,33)28-23(25)26-12-8-11-19(22(29)30)27-24(31)35-14-18-9-6-5-7-10-18;7-6-4-2-1-3-5-6/h5-7,9-10,13,19H,8,11-12,14H2,1-4H3,(H,27,31)(H,29,30)(H3,25,26,28);6H,1-5,7H2/t19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MDRGEGBEEQDQPG-FYZYNONXSA-N | CAS Common Chemistry |
| Name | L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 196.42 Ų | RDKit |
| LogP | 4.065130000000002 | RDKit |
| 4.0651 | RDKit | |
| Molar Refractivity | 166.26889999999966 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 619.3039697799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 619.78 g/mol. Edit any field — others recompute live.
