2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol

C41H81NO — CID 141469823

IUPAC2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)CN(C)CCO
InChIInChI=1S/C41H81NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-42(3)38-39-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41,43H,4-17,22-40H2,1-3H3/b20-18-,21-19-
InChIKeyXTDVXCGJCBPHMW-AUYXYSRISA-N
MW604.11 g/mol
LogP13.38
Rot. Bonds36

About 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol

2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol (PubChem CID 141469823) has the molecular formula C41H81NO and a molecular weight of 604.11 g/mol. Its IUPAC name is 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol
PubChem CID141469823
Molecular FormulaC41H81NO
Molecular Weight604.11 g/mol
Exact Mass603.63
IUPAC Name2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)CN(C)CCO
InChIInChI=1S/C41H81NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-42(3)38-39-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41,43H,4-17,22-40H2,1-3H3/b20-18-,21-19-
InChIKeyXTDVXCGJCBPHMW-AUYXYSRISA-N
XLogP13.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.11
LogP ≤ 513.38
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'}

Analyze 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol with MolForge

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Related Compounds

N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686112
3-octadec-9-enylpentane-1,5-diol
CID 91381537
(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
CID 175125330
bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate
CID 164773659
(E)-19-ethylhexacos-12-ene
CID 173194168
16-ethylhenicos-6-ene
CID 173194293
(E)-14-ethylnonadec-7-ene
CID 173194393
16-ethyldocos-10-ene
CID 91389222
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol
CID 164814017
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
(Z)-1-(dimethylamino)icos-11-en-2-ol
CID 90344729

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol?
The IUPAC name of 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol (CID 141469823) is 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)CN(C)CCO.
What is the InChIKey of 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol?
The InChIKey is XTDVXCGJCBPHMW-AUYXYSRISA-N. The full InChI is InChI=1S/C41H81NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-42(3)38-39-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41,43H,4-17,22-40H2,1-3H3/b20-18-,21-19-.
What are the key properties of 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol?
2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol has a molecular weight of 604.11 g/mol, XLogP of 13.38, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol is sourced from PubChem (CID 141469823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).