(8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide

C38H72N2O — CID 139470227

IUPAC(8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide
SMILESCCCCCCCC/C=C1\CCCCCCCCC(C(=O)NCCN)CCCCCC/C=C\CC1CCCCCC
InChIInChI=1S/C38H72N2O/c1-3-5-7-9-11-16-22-29-36-30-24-18-14-15-20-26-32-37(38(41)40-34-33-39)31-25-19-13-10-12-17-23-28-35(36)27-21-8-6-4-2/h17,23,29,35,37H,3-16,18-22,24-28,30-34,39H2,1-2H3,(H,40,41)/b23-17-,36-29+
InChIKeyIEVFXPNRDSKVEQ-NHXMUWTLSA-N
MW573.01 g/mol
LogP11.36
Rot. Bonds15

About (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide

(8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide (PubChem CID 139470227) has the molecular formula C38H72N2O and a molecular weight of 573.01 g/mol. Its IUPAC name is (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide.

Molecular Properties

Compound Name(8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide
PubChem CID139470227
Molecular FormulaC38H72N2O
Molecular Weight573.01 g/mol
Exact Mass572.56
IUPAC Name(8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide
SMILESCCCCCCCC/C=C1\CCCCCCCCC(C(=O)NCCN)CCCCCC/C=C\CC1CCCCCC
InChIInChI=1S/C38H72N2O/c1-3-5-7-9-11-16-22-29-36-30-24-18-14-15-20-26-32-37(38(41)40-34-33-39)31-25-19-13-10-12-17-23-28-35(36)27-21-8-6-4-2/h17,23,29,35,37H,3-16,18-22,24-28,30-34,39H2,1-2H3,(H,40,41)/b23-17-,36-29+
InChIKeyIEVFXPNRDSKVEQ-NHXMUWTLSA-N
XLogP11.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.01
LogP ≤ 511.36
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

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N-propylcyclooctanecarboxamide
CID 65022755
pentadecyl 3-(cyclohexanecarbonylamino)propanoate
CID 91741547
N-propylcyclohexanecarboxamide;hydrochloride
CID 174790388
cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide
CID 69431968
1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide
CID 87832718
1-N,3-N,5-N-tris(icos-9-enyl)cyclohexane-1,3,5-tricarboxamide
CID 91306544
N-(2-aminoethyl)-1-[2-(4-butylphenyl)acetyl]piperidine-3-carboxamide
CID 119482159
N-[2-[(4-fluorophenyl)methyl-pentylamino]-2-oxoethyl]cyclopentanecarboxamide
CID 86963688
ethyl 7-[(1R,2R)-2-hydroxy-5-octylidenecyclopentyl]-2-oxoheptanoate
CID 54357431
(1R,2Z)-2-octylidenecyclopentan-1-ol
CID 177383761

Frequently Asked Questions

What is the IUPAC name of (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide?
The IUPAC name of (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide (CID 139470227) is (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide.
What is the SMILES notation for (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide?
The canonical SMILES for (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide is CCCCCCCC/C=C1\CCCCCCCCC(C(=O)NCCN)CCCCCC/C=C\CC1CCCCCC.
What is the InChIKey of (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide?
The InChIKey is IEVFXPNRDSKVEQ-NHXMUWTLSA-N. The full InChI is InChI=1S/C38H72N2O/c1-3-5-7-9-11-16-22-29-36-30-24-18-14-15-20-26-32-37(38(41)40-34-33-39)31-25-19-13-10-12-17-23-28-35(36)27-21-8-6-4-2/h17,23,29,35,37H,3-16,18-22,24-28,30-34,39H2,1-2H3,(H,40,41)/b23-17-,36-29+.
What are the key properties of (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide?
(8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide has a molecular weight of 573.01 g/mol, XLogP of 11.36, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,12E)-N-(2-aminoethyl)-11-hexyl-12-nonylidenecycloicos-8-ene-1-carboxamide is sourced from PubChem (CID 139470227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).