N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid

C38H77NO2 — CID 6437749

IUPACN,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C20H43N.C18H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-20H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeyISXUPALXMVVLSU-SVMKZPJVSA-N
MW580.04 g/mol
LogP12.92
Rot. Bonds32

About N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid

N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid (PubChem CID 6437749) has the molecular formula C38H77NO2 and a molecular weight of 580.04 g/mol. Its IUPAC name is N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid
PubChem CID6437749
Molecular FormulaC38H77NO2
Molecular Weight580.04 g/mol
Exact Mass579.60
IUPAC NameN,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C20H43N.C18H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-20H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-
InChIKeyISXUPALXMVVLSU-SVMKZPJVSA-N
XLogP12.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 512.92
H-Bond Donors ≤ 51
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

9-Octadecenoic acid (9Z)-, compd. with N-butyl-1-butanamine (1:1)
CID 5354265
9-Octadecenoic acid (9Z)-, compd. with (9Z)-9-octadecen-1-amine (1:1)
CID 6438187
9-Octadecenoic acid (9Z)-, compd. with N1-(9Z)-9-octadecen-1-yl-1,3-propanediamine (1:?)
CID 6441611
9-Octadecenoic acid (9Z)-, compd. with 2-(diethylamino)ethanol (1:1)
CID 6441727
13-(N-Isopropylheptanamido)tridec-8(Z)-enoic acid
CID 44235173
9-Octadecenoic acid (9Z)-, compd. with 1-octadecanamine (1:1)
CID 6442067
9-Octadecenoic acid (9Z)-, compd. with N,N-diethylethanamine (1:1)
CID 6441319
13-(N-Methyl-n-heptnamido)tridec-8(Z)-enoic acid
CID 44235172
13-(1,3-Dimethyl-3-n-pentylureido)tridec-8(Z)-enoic acid
CID 44234659
Dimethyl lauramine oleate
CID 44148102
Dimethyl lauramine dimer dilinoleate
CID 131634966
Oleic acid, compound with (Z)-N-octadec-9-enylpropane-1,3-diamine (2:1)
CID 56842667

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid?
The IUPAC name of N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid (CID 6437749) is N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid?
The canonical SMILES for N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCN(C)C.
What is the InChIKey of N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid?
The InChIKey is ISXUPALXMVVLSU-SVMKZPJVSA-N. The full InChI is InChI=1S/C20H43N.C18H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-20H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-.
What are the key properties of N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid?
N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid has a molecular weight of 580.04 g/mol, XLogP of 12.92, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyloctadecan-1-amine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6437749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).