N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine

C32H63NO — CID 87173676

IUPACN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCC)CCN(C)C
InChIInChI=1S/C32H63NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-31-32(28-29-33(3)4)27-25-23-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13-,17-16-
InChIKeyUMVNQAPFVDNWQQ-AUGURXLVSA-N
MW477.86 g/mol
LogP10.14
Rot. Bonds27

About N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine

N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine (PubChem CID 87173676) has the molecular formula C32H63NO and a molecular weight of 477.86 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
PubChem CID87173676
Molecular FormulaC32H63NO
Molecular Weight477.86 g/mol
Exact Mass477.49
IUPAC NameN,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCC)CCN(C)C
InChIInChI=1S/C32H63NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-31-32(28-29-33(3)4)27-25-23-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13-,17-16-
InChIKeyUMVNQAPFVDNWQQ-AUGURXLVSA-N
XLogP10.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.86
LogP ≤ 510.14
H-Bond Donors ≤ 50
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

(20Z,23Z)-10-[2-(dimethylamino)ethyl]nonacosa-20,23-dienal
CID 146462803
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
5-(2-heptylnonoxy)-N,N-dimethylpentan-1-amine
CID 170054282
3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide
CID 88559466
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydodecan-2-amine
CID 123185025
(2S)-N,N-dimethyl-1-octadeca-9,12-dienoxydecan-2-amine
CID 123232356
N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-octoxypropan-1-amine
CID 53339124
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine?
The IUPAC name of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine (CID 87173676) is N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCCCCCCC)CCN(C)C.
What is the InChIKey of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine?
The InChIKey is UMVNQAPFVDNWQQ-AUGURXLVSA-N. The full InChI is InChI=1S/C32H63NO/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-34-31-32(28-29-33(3)4)27-25-23-12-10-8-6-2/h13-14,16-17,32H,5-12,15,18-31H2,1-4H3/b14-13-,17-16-.
What are the key properties of N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine?
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine has a molecular weight of 477.86 g/mol, XLogP of 10.14, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine is sourced from PubChem (CID 87173676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).