dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride

C38H76ClN — CID 6436349

IUPACdimethyl-bis[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C38H76N.ClH/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;/h19-22H,5-18,23-38H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyUAKOZKUVZRMOFN-JDVCJPALSA-M
MW582.49 g/mol
LogP10.14
Rot. Bonds32

About dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride

dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 6436349) has the molecular formula C38H76ClN and a molecular weight of 582.49 g/mol. Its IUPAC name is dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-bis[(Z)-octadec-9-enyl]azanium chloride
PubChem CID6436349
Molecular FormulaC38H76ClN
Molecular Weight582.49 g/mol
Exact Mass581.57
IUPAC Namedimethyl-bis[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C38H76N.ClH/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;/h19-22H,5-18,23-38H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyUAKOZKUVZRMOFN-JDVCJPALSA-M
XLogP10.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 510.14
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride (CID 6436349) is dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is UAKOZKUVZRMOFN-JDVCJPALSA-M. The full InChI is InChI=1S/C38H76N.ClH/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;/h19-22H,5-18,23-38H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;.
What are the key properties of dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride?
dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 582.49 g/mol, XLogP of 10.14, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[(Z)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 6436349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).