7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate

C32H59N3O2 — CID 170077527

IUPAC7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate
SMILESCCCCCN(CCCCCCCOC(=O)CC(C)CCCCC=C(C)C)CCCCn1ccnc1C
InChIInChI=1S/C32H59N3O2/c1-6-7-14-22-34(24-16-17-25-35-26-21-33-31(35)5)23-15-9-8-10-18-27-37-32(36)28-30(4)20-13-11-12-19-29(2)3/h19,21,26,30H,6-18,20,22-25,27-28H2,1-5H3
InChIKeyKLMOKXVCVGXSFL-UHFFFAOYSA-N
MW517.84 g/mol
LogP8.51
Rot. Bonds24

About 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate

7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate (PubChem CID 170077527) has the molecular formula C32H59N3O2 and a molecular weight of 517.84 g/mol. Its IUPAC name is 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate.

Molecular Properties

Compound Name7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate
PubChem CID170077527
Molecular FormulaC32H59N3O2
Molecular Weight517.84 g/mol
Exact Mass517.46
IUPAC Name7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate
SMILESCCCCCN(CCCCCCCOC(=O)CC(C)CCCCC=C(C)C)CCCCn1ccnc1C
InChIInChI=1S/C32H59N3O2/c1-6-7-14-22-34(24-16-17-25-35-26-21-33-31(35)5)23-15-9-8-10-18-27-37-32(36)28-30(4)20-13-11-12-19-29(2)3/h19,21,26,30H,6-18,20,22-25,27-28H2,1-5H3
InChIKeyKLMOKXVCVGXSFL-UHFFFAOYSA-N
XLogP8.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate
CID 170076409
8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
CID 170085593
7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate
CID 176869625
2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate
CID 175937878
6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
CID 165381299
2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate
CID 171038202
12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate
CID 140930223
2-methyl-1-octadec-9-enylimidazole
CID 54514402
2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate
CID 170076295
2-methyl-1-octylimidazole;hydrate
CID 174602652
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
butyl 3-methyldodecanoate
CID 88963101

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate?
The IUPAC name of 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate (CID 170077527) is 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate.
What is the SMILES notation for 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate?
The canonical SMILES for 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate is CCCCCN(CCCCCCCOC(=O)CC(C)CCCCC=C(C)C)CCCCn1ccnc1C.
What is the InChIKey of 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate?
The InChIKey is KLMOKXVCVGXSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N3O2/c1-6-7-14-22-34(24-16-17-25-35-26-21-33-31(35)5)23-15-9-8-10-18-27-37-32(36)28-30(4)20-13-11-12-19-29(2)3/h19,21,26,30H,6-18,20,22-25,27-28H2,1-5H3.
What are the key properties of 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate?
7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate has a molecular weight of 517.84 g/mol, XLogP of 8.51, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate is sourced from PubChem (CID 170077527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).