(15-chloro-11-methylpentadecyl)-dimethylazanium bromide

C18H39BrClN — CID 139912516

IUPAC(15-chloro-11-methylpentadecyl)-dimethylazanium bromide
SMILESCC(CCCCCl)CCCCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C18H38ClN.BrH/c1-18(15-11-12-16-19)14-10-8-6-4-5-7-9-13-17-20(2)3;/h18H,4-17H2,1-3H3;1H
InChIKeyWXEFQTGBYVVCPC-UHFFFAOYSA-N
MW384.87 g/mol
LogP1.69
Rot. Bonds15

About (15-chloro-11-methylpentadecyl)-dimethylazanium bromide

(15-chloro-11-methylpentadecyl)-dimethylazanium bromide (PubChem CID 139912516) has the molecular formula C18H39BrClN and a molecular weight of 384.87 g/mol. Its IUPAC name is (15-chloro-11-methylpentadecyl)-dimethylazanium bromide.

Molecular Properties

Compound Name(15-chloro-11-methylpentadecyl)-dimethylazanium bromide
PubChem CID139912516
Molecular FormulaC18H39BrClN
Molecular Weight384.87 g/mol
Exact Mass383.20
IUPAC Name(15-chloro-11-methylpentadecyl)-dimethylazanium bromide
SMILESCC(CCCCCl)CCCCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C18H38ClN.BrH/c1-18(15-11-12-16-19)14-10-8-6-4-5-7-9-13-17-20(2)3;/h18H,4-17H2,1-3H3;1H
InChIKeyWXEFQTGBYVVCPC-UHFFFAOYSA-N
XLogP1.69
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15-chloro-11-methylpentadecyl)-dimethylazanium bromide?
The IUPAC name of (15-chloro-11-methylpentadecyl)-dimethylazanium bromide (CID 139912516) is (15-chloro-11-methylpentadecyl)-dimethylazanium bromide.
What is the SMILES notation for (15-chloro-11-methylpentadecyl)-dimethylazanium bromide?
The canonical SMILES for (15-chloro-11-methylpentadecyl)-dimethylazanium bromide is CC(CCCCCl)CCCCCCCCCC[NH+](C)C.[Br-].
What is the InChIKey of (15-chloro-11-methylpentadecyl)-dimethylazanium bromide?
The InChIKey is WXEFQTGBYVVCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38ClN.BrH/c1-18(15-11-12-16-19)14-10-8-6-4-5-7-9-13-17-20(2)3;/h18H,4-17H2,1-3H3;1H.
What are the key properties of (15-chloro-11-methylpentadecyl)-dimethylazanium bromide?
(15-chloro-11-methylpentadecyl)-dimethylazanium bromide has a molecular weight of 384.87 g/mol, XLogP of 1.69, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (15-chloro-11-methylpentadecyl)-dimethylazanium bromide is sourced from PubChem (CID 139912516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).