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Molecule
1-Pentanaminium, 5-Carboxy-5-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-N,N,N-Trimethyl-, Chloride (1:1), (5S)-
CAS: 201004-29-7 · C24H31ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 201004-29-7
- Molecular Formula
- C24H31ClN2O4
- Molecular Mass
- 446.98 g/mol
Identifiers
CAS Registry Number
201004-29-7
SMILES
C[N+](C)(C)CCCC[C@H](N=C([O-])OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl
InChI Key
XUJRNPVABVHOAJ-FTBISJDPSA-N
InChI
InChI=1S/C24H30N2O4.ClH/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29);1H/t22-;/m0./s1
Names and Synonyms
- 1-Pentanaminium, 5-Carboxy-5-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-N,N,N-Trimethyl-, Chloride (1:1), (5S)- Systematic Name
- 1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride (1:1), (5S)- Synonym
- 1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride, (S)- Synonym
- 1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride, (5S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.98 g/mol | CAS Common Chemistry |
| 446.9750000000001 g/mol | RDKit | |
| 446.975 g/mol | RDKit | |
| 446.972 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H30N2O4.ClH/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29);1H/t22-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUJRNPVABVHOAJ-FTBISJDPSA-N | CAS Common Chemistry |
| Name | 1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride (1:1), (5S)- | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.95 Ų | RDKit |
| 80.12 Ų | chempirical lib | |
| LogP | 3.283300000000002 | RDKit |
| 3.2833 | RDKit | |
| Molar Refractivity | 122.53020000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 446.19723515199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 446.98 g/mol. Edit any field — others recompute live.
