dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium

C38H74N+ — CID 88625479

IUPACdimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22H,5-12,14,16-18,23-38H2,1-4H3/q+1/b15-13-,21-19-,22-20-
InChIKeyCLEIKSIAVYRJPS-YVFFZHSKSA-N
MW545.02 g/mol
LogP12.91
Rot. Bonds31

About dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium

dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium (PubChem CID 88625479) has the molecular formula C38H74N+ and a molecular weight of 545.02 g/mol. Its IUPAC name is dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium.

Molecular Properties

Compound Namedimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium
PubChem CID88625479
Molecular FormulaC38H74N+
Molecular Weight545.02 g/mol
Exact Mass544.58
IUPAC Namedimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22H,5-12,14,16-18,23-38H2,1-4H3/q+1/b15-13-,21-19-,22-20-
InChIKeyCLEIKSIAVYRJPS-YVFFZHSKSA-N
XLogP12.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.02
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium with MolForge

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Related Compounds

bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
CID 139678890
dimethyl-bis(octadec-9-enyl)azanium hydroxide
CID 173237663
trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
CID 71587378
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
ethyl-dimethyl-octadec-9-enylazanium bromide
CID 22958
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
heptadeca-5,8,11-triene
CID 54101473
(5E,8E)-tetradeca-5,8-diene
CID 13430684
dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium?
The IUPAC name of dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium (CID 88625479) is dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium?
The InChIKey is CLEIKSIAVYRJPS-YVFFZHSKSA-N. The full InChI is InChI=1S/C38H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22H,5-12,14,16-18,23-38H2,1-4H3/q+1/b15-13-,21-19-,22-20-.
What are the key properties of dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium?
dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium has a molecular weight of 545.02 g/mol, XLogP of 12.91, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium is sourced from PubChem (CID 88625479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).