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Kukoamines
CAS: 75288-96-9 | C28H42N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75288-96-9
Molecular Formula:
C28H42N4O6
Molecular Mass:
530.67 g/mol
Names and Synonyms:
Kukoamines
Benzenepropanamide, N,N′-[1,4-butanediylbis(imino-3,1-propanediyl)]bis[3,4-dihydroxy-
N,N′-[1,4-Butanediylbis(imino-3,1-propanediyl)]bis[3,4-dihydroxybenzenepropanamide]
Kukoamine A
N1,N12-Bis(dihydrocaffeoyl) spermine
N1,N14-Bis(dihydrocaffeoyl)spermine
ZINC 13513540
Identifiers:
SMILES:
OC(CCc1ccc(O)c(O)c1)=NCCCNCCCCNCCCN=C(O)CCc1ccc(O)c(O)c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.67 g/mol | CAS Common Chemistry |
| 530.6660000000004 g/mol | RDKit | |
| 530.310435064 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 |
| Kukoamines | 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 |
| LogP | 3.727000000000002 | RDKit |
| Molar Refractivity | 150.25419999999988 | RDKit |
