butyl-(10-carboxydecyl)-dimethylazanium bromide

C17H36BrNO2 — CID 12590125

IUPACbutyl-(10-carboxydecyl)-dimethylazanium bromide
SMILESCCCC[N+](C)(C)CCCCCCCCCCC(=O)O.[Br-]
InChIInChI=1S/C17H35NO2.BrH/c1-4-5-15-18(2,3)16-13-11-9-7-6-8-10-12-14-17(19)20;/h4-16H2,1-3H3;1H
InChIKeyFHJIRNQODJKHTH-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.46
Rot. Bonds14

About butyl-(10-carboxydecyl)-dimethylazanium bromide

butyl-(10-carboxydecyl)-dimethylazanium bromide (PubChem CID 12590125) has the molecular formula C17H36BrNO2 and a molecular weight of 366.38 g/mol. Its IUPAC name is butyl-(10-carboxydecyl)-dimethylazanium bromide.

Molecular Properties

Compound Namebutyl-(10-carboxydecyl)-dimethylazanium bromide
PubChem CID12590125
Molecular FormulaC17H36BrNO2
Molecular Weight366.38 g/mol
Exact Mass365.19
IUPAC Namebutyl-(10-carboxydecyl)-dimethylazanium bromide
SMILESCCCC[N+](C)(C)CCCCCCCCCCC(=O)O.[Br-]
InChIInChI=1S/C17H35NO2.BrH/c1-4-5-15-18(2,3)16-13-11-9-7-6-8-10-12-14-17(19)20;/h4-16H2,1-3H3;1H
InChIKeyFHJIRNQODJKHTH-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-(10-carboxydecyl)-dimethylazanium bromide?
The IUPAC name of butyl-(10-carboxydecyl)-dimethylazanium bromide (CID 12590125) is butyl-(10-carboxydecyl)-dimethylazanium bromide.
What is the SMILES notation for butyl-(10-carboxydecyl)-dimethylazanium bromide?
The canonical SMILES for butyl-(10-carboxydecyl)-dimethylazanium bromide is CCCC[N+](C)(C)CCCCCCCCCCC(=O)O.[Br-].
What is the InChIKey of butyl-(10-carboxydecyl)-dimethylazanium bromide?
The InChIKey is FHJIRNQODJKHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2.BrH/c1-4-5-15-18(2,3)16-13-11-9-7-6-8-10-12-14-17(19)20;/h4-16H2,1-3H3;1H.
What are the key properties of butyl-(10-carboxydecyl)-dimethylazanium bromide?
butyl-(10-carboxydecyl)-dimethylazanium bromide has a molecular weight of 366.38 g/mol, XLogP of 1.46, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(10-carboxydecyl)-dimethylazanium bromide is sourced from PubChem (CID 12590125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).