(Z)-octadec-9-enoate;tetraoctylazanium

C50H101NO2 — CID 118289722

IUPAC(Z)-octadec-9-enoate;tetraoctylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C32H68N.C18H34O2/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-32H2,1-4H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/q+1;/p-1/b;10-9-
InChIKeySYEKMILKKULOSW-SVMKZPJVSA-M
MW748.36 g/mol
LogP16.02
Rot. Bonds43

About (Z)-octadec-9-enoate;tetraoctylazanium

(Z)-octadec-9-enoate;tetraoctylazanium (PubChem CID 118289722) has the molecular formula C50H101NO2 and a molecular weight of 748.36 g/mol. Its IUPAC name is (Z)-octadec-9-enoate;tetraoctylazanium.

Molecular Properties

Compound Name(Z)-octadec-9-enoate;tetraoctylazanium
PubChem CID118289722
Molecular FormulaC50H101NO2
Molecular Weight748.36 g/mol
Exact Mass747.78
IUPAC Name(Z)-octadec-9-enoate;tetraoctylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C32H68N.C18H34O2/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-32H2,1-4H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/q+1;/p-1/b;10-9-
InChIKeySYEKMILKKULOSW-SVMKZPJVSA-M
XLogP16.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.36
LogP ≤ 516.02
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

5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
5-[bis(4-carboxybutyl)-[(E)-docos-4-enyl]azaniumyl]pentanoate
CID 177488974
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
CID 118385659

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoate;tetraoctylazanium?
The IUPAC name of (Z)-octadec-9-enoate;tetraoctylazanium (CID 118289722) is (Z)-octadec-9-enoate;tetraoctylazanium.
What is the SMILES notation for (Z)-octadec-9-enoate;tetraoctylazanium?
The canonical SMILES for (Z)-octadec-9-enoate;tetraoctylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of (Z)-octadec-9-enoate;tetraoctylazanium?
The InChIKey is SYEKMILKKULOSW-SVMKZPJVSA-M. The full InChI is InChI=1S/C32H68N.C18H34O2/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-32H2,1-4H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/q+1;/p-1/b;10-9-.
What are the key properties of (Z)-octadec-9-enoate;tetraoctylazanium?
(Z)-octadec-9-enoate;tetraoctylazanium has a molecular weight of 748.36 g/mol, XLogP of 16.02, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoate;tetraoctylazanium is sourced from PubChem (CID 118289722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).