methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate

C40H81NO2 — CID 118385659

IUPACmethyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[N+](C)(CCCCC)CCCCCCCC
InChIInChI=1S/C22H48N.C18H34O2/c1-5-8-11-13-15-18-21-23(4,20-17-10-7-3)22-19-16-14-12-9-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-22H2,1-4H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/q+1;/p-1/b;10-9-
InChIKeyHZVGNVICRUNGHR-SVMKZPJVSA-M
MW608.09 g/mol
LogP12.12
Rot. Bonds33

About methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate

methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate (PubChem CID 118385659) has the molecular formula C40H81NO2 and a molecular weight of 608.09 g/mol. Its IUPAC name is methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate.

Molecular Properties

Compound Namemethyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
PubChem CID118385659
Molecular FormulaC40H81NO2
Molecular Weight608.09 g/mol
Exact Mass607.63
IUPAC Namemethyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[N+](C)(CCCCC)CCCCCCCC
InChIInChI=1S/C22H48N.C18H34O2/c1-5-8-11-13-15-18-21-23(4,20-17-10-7-3)22-19-16-14-12-9-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-22H2,1-4H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/q+1;/p-1/b;10-9-
InChIKeyHZVGNVICRUNGHR-SVMKZPJVSA-M
XLogP12.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.09
LogP ≤ 512.12
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

(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris(octadec-9-enoate);thulium(3+)
CID 173065522
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661

Frequently Asked Questions

What is the IUPAC name of methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate?
The IUPAC name of methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate (CID 118385659) is methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate.
What is the SMILES notation for methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate?
The canonical SMILES for methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[N+](C)(CCCCC)CCCCCCCC.
What is the InChIKey of methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate?
The InChIKey is HZVGNVICRUNGHR-SVMKZPJVSA-M. The full InChI is InChI=1S/C22H48N.C18H34O2/c1-5-8-11-13-15-18-21-23(4,20-17-10-7-3)22-19-16-14-12-9-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-22H2,1-4H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/q+1;/p-1/b;10-9-.
What are the key properties of methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate?
methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate has a molecular weight of 608.09 g/mol, XLogP of 12.12, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate is sourced from PubChem (CID 118385659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).