(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride

C49H96ClNO3 — CID 141086922

IUPAC(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)CCCCCCC.[Cl-]
InChIInChI=1S/C49H96NO3.ClH/c1-7-13-19-25-31-37-43-50(44-38-32-26-20-14-8-2,45-39-33-27-21-15-9-3)49(46(51)40-34-28-22-16-10-4,47(52)41-35-29-23-17-11-5)48(53)42-36-30-24-18-12-6;/h7-45H2,1-6H3;1H/q+1;/p-1
InChIKeyVIRIOSXAIMBMCA-UHFFFAOYSA-M
MW782.76 g/mol
LogP12.42
Rot. Bonds43

About (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride

(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride (PubChem CID 141086922) has the molecular formula C49H96ClNO3 and a molecular weight of 782.76 g/mol. Its IUPAC name is (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride.

Molecular Properties

Compound Name(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride
PubChem CID141086922
Molecular FormulaC49H96ClNO3
Molecular Weight782.76 g/mol
Exact Mass781.71
IUPAC Name(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)CCCCCCC.[Cl-]
InChIInChI=1S/C49H96NO3.ClH/c1-7-13-19-25-31-37-43-50(44-38-32-26-20-14-8-2,45-39-33-27-21-15-9-3)49(46(51)40-34-28-22-16-10-4,47(52)41-35-29-23-17-11-5)48(53)42-36-30-24-18-12-6;/h7-45H2,1-6H3;1H/q+1;/p-1
InChIKeyVIRIOSXAIMBMCA-UHFFFAOYSA-M
XLogP12.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.76
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
[dicarboxy-(trioctylazaniumyl)methyl]-trioctylazanium
CID 87561149
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-ethyl-3-hydroxydecan-4-one
CID 103446891
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
2-fluoro-2-methyldecan-3-one
CID 14645302
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
[dicarboxy-(tripentylazaniumyl)methyl]-tripentylazanium
CID 87560991
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
(2-dodecanoyl-2-hydroxyhexadecyl)-methyl-dioctylazanium
CID 57224330
dodecanoyl dodecanoate;sulfane
CID 174888621

Frequently Asked Questions

What is the IUPAC name of (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride?
The IUPAC name of (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride (CID 141086922) is (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride.
What is the SMILES notation for (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride?
The canonical SMILES for (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C(=O)CCCCCCC)(C(=O)CCCCCCC)C(=O)CCCCCCC.[Cl-].
What is the InChIKey of (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride?
The InChIKey is VIRIOSXAIMBMCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H96NO3.ClH/c1-7-13-19-25-31-37-43-50(44-38-32-26-20-14-8-2,45-39-33-27-21-15-9-3)49(46(51)40-34-28-22-16-10-4,47(52)41-35-29-23-17-11-5)48(53)42-36-30-24-18-12-6;/h7-45H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride?
(9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride has a molecular weight of 782.76 g/mol, XLogP of 12.42, 43 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-octanoyl-8,10-dioxoheptadecan-9-yl)-trioctylazanium chloride is sourced from PubChem (CID 141086922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).