dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride

C42H82ClNO2 — CID 170160595

IUPACdimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride
SMILESCCC.CCCCCCCC/C=C\CCCCCCCC(=O)C[N+](C)(C)C(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C39H74NO2.C3H8.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41)37-40(3,4)39(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-2;/h19-22H,5-18,23-37H2,1-4H3;3H2,1-2H3;1H/q+1;;/p-1/b21-19-,22-20-;;
InChIKeyOLUJSKYVVHELLJ-ZEUFFFBISA-M
MW668.58 g/mol
LogP10.65
Rot. Bonds32

About dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride

dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride (PubChem CID 170160595) has the molecular formula C42H82ClNO2 and a molecular weight of 668.58 g/mol. Its IUPAC name is dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride.

Molecular Properties

Compound Namedimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride
PubChem CID170160595
Molecular FormulaC42H82ClNO2
Molecular Weight668.58 g/mol
Exact Mass667.60
IUPAC Namedimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride
SMILESCCC.CCCCCCCC/C=C\CCCCCCCC(=O)C[N+](C)(C)C(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C39H74NO2.C3H8.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41)37-40(3,4)39(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-2;/h19-22H,5-18,23-37H2,1-4H3;3H2,1-2H3;1H/q+1;;/p-1/b21-19-,22-20-;;
InChIKeyOLUJSKYVVHELLJ-ZEUFFFBISA-M
XLogP10.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.58
LogP ≤ 510.65
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride
CID 174902926
(E)-triacont-15-ene-8,23-dione
CID 11849500
trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
(E)-nonadec-12-en-9-one
CID 15584258
1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride
CID 174537940
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
CID 174779295
ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride?
The IUPAC name of dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride (CID 170160595) is dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride.
What is the SMILES notation for dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride?
The canonical SMILES for dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride is CCC.CCCCCCCC/C=C\CCCCCCCC(=O)C[N+](C)(C)C(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride?
The InChIKey is OLUJSKYVVHELLJ-ZEUFFFBISA-M. The full InChI is InChI=1S/C39H74NO2.C3H8.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41)37-40(3,4)39(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-2;/h19-22H,5-18,23-37H2,1-4H3;3H2,1-2H3;1H/q+1;;/p-1/b21-19-,22-20-;;.
What are the key properties of dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride?
dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride has a molecular weight of 668.58 g/mol, XLogP of 10.65, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride is sourced from PubChem (CID 170160595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).