N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide

C43H86N2O — CID 142147810

IUPACN-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide
SMILESCCCCCCCCC/C=C\CCCCCCCNCCCCCCC(=O)NCCCCCCCC(C)CCCCCCCCC
InChIInChI=1S/C43H86N2O/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-27-33-39-44-40-34-29-26-32-38-43(46)45-41-35-28-23-25-31-37-42(3)36-30-24-21-11-9-7-5-2/h16-17,42,44H,4-15,18-41H2,1-3H3,(H,45,46)/b17-16-
InChIKeyRUFGOAYIWKIINU-MSUUIHNZSA-N
MW647.17 g/mol
LogP13.80
Rot. Bonds39

About N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide

N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide (PubChem CID 142147810) has the molecular formula C43H86N2O and a molecular weight of 647.17 g/mol. Its IUPAC name is N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide.

Molecular Properties

Compound NameN-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide
PubChem CID142147810
Molecular FormulaC43H86N2O
Molecular Weight647.17 g/mol
Exact Mass646.67
IUPAC NameN-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide
SMILESCCCCCCCCC/C=C\CCCCCCCNCCCCCCC(=O)NCCCCCCCC(C)CCCCCCCCC
InChIInChI=1S/C43H86N2O/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-27-33-39-44-40-34-29-26-32-38-43(46)45-41-35-28-23-25-31-37-42(3)36-30-24-21-11-9-7-5-2/h16-17,42,44H,4-15,18-41H2,1-3H3,(H,45,46)/b17-16-
InChIKeyRUFGOAYIWKIINU-MSUUIHNZSA-N
XLogP13.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 513.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-(3-methylicos-11-enyl)octadec-9-enamide
CID 90724263
N-hexyloctadec-9-enamide
CID 57210632
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide
CID 149363238
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
N-hexyl-N'-(7-methyldecyl)pentanediamide
CID 167061111

Frequently Asked Questions

What is the IUPAC name of N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide?
The IUPAC name of N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide (CID 142147810) is N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide.
What is the SMILES notation for N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide?
The canonical SMILES for N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide is CCCCCCCCC/C=C\CCCCCCCNCCCCCCC(=O)NCCCCCCCC(C)CCCCCCCCC.
What is the InChIKey of N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide?
The InChIKey is RUFGOAYIWKIINU-MSUUIHNZSA-N. The full InChI is InChI=1S/C43H86N2O/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-27-33-39-44-40-34-29-26-32-38-43(46)45-41-35-28-23-25-31-37-42(3)36-30-24-21-11-9-7-5-2/h16-17,42,44H,4-15,18-41H2,1-3H3,(H,45,46)/b17-16-.
What are the key properties of N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide?
N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide has a molecular weight of 647.17 g/mol, XLogP of 13.80, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide is sourced from PubChem (CID 142147810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).