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Molecule
Kukoamines
CAS: 75288-96-9 · C28H42N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75288-96-9
- Molecular Formula
- C28H42N4O6
- Molecular Mass
- 530.67 g/mol
Identifiers
CAS Registry Number
75288-96-9
SMILES
OC(CCc1ccc(O)c(O)c1)=NCCCNCCCCNCCCN=C(O)CCc1ccc(O)c(O)c1
InChI Key
IOLDDENZPBFBHV-UHFFFAOYSA-N
InChI
InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)
Names and Synonyms
- Kukoamines Common Name
- Benzenepropanamide, N,N′-[1,4-butanediylbis(imino-3,1-propanediyl)]bis[3,4-dihydroxy- Synonym
- N,N′-[1,4-Butanediylbis(imino-3,1-propanediyl)]bis[3,4-dihydroxybenzenepropanamide] Synonym
- Kukoamine A Synonym
- N1,N12-Bis(dihydrocaffeoyl) spermine Synonym
- N1,N14-Bis(dihydrocaffeoyl)spermine Synonym
- ZINC 13513540 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.67 g/mol | CAS Common Chemistry |
| 530.6660000000004 g/mol | RDKit | |
| 530.666 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kukoamines | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCCNCCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) | CAS Common Chemistry |
| InChI Key | InChIKey=IOLDDENZPBFBHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Kukoamine A | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 170.15999999999997 Ų | RDKit |
| 170.16 Ų | RDKit | |
| LogP | 3.727000000000002 | RDKit |
| 3.727 | RDKit | |
| Molar Refractivity | 150.25419999999988 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 530.310435064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 530.67 g/mol. Edit any field — others recompute live.
