(12-chloro-9-propyldodecyl)-dimethylazanium bromide

C17H37BrClN — CID 139912518

IUPAC(12-chloro-9-propyldodecyl)-dimethylazanium bromide
SMILESCCCC(CCCCl)CCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C17H36ClN.BrH/c1-4-12-17(14-11-15-18)13-9-7-5-6-8-10-16-19(2)3;/h17H,4-16H2,1-3H3;1H
InChIKeyLQOPWLILABYXKF-UHFFFAOYSA-N
MW370.85 g/mol
LogP1.30
Rot. Bonds14

About (12-chloro-9-propyldodecyl)-dimethylazanium bromide

(12-chloro-9-propyldodecyl)-dimethylazanium bromide (PubChem CID 139912518) has the molecular formula C17H37BrClN and a molecular weight of 370.85 g/mol. Its IUPAC name is (12-chloro-9-propyldodecyl)-dimethylazanium bromide.

Molecular Properties

Compound Name(12-chloro-9-propyldodecyl)-dimethylazanium bromide
PubChem CID139912518
Molecular FormulaC17H37BrClN
Molecular Weight370.85 g/mol
Exact Mass369.18
IUPAC Name(12-chloro-9-propyldodecyl)-dimethylazanium bromide
SMILESCCCC(CCCCl)CCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C17H36ClN.BrH/c1-4-12-17(14-11-15-18)13-9-7-5-6-8-10-16-19(2)3;/h17H,4-16H2,1-3H3;1H
InChIKeyLQOPWLILABYXKF-UHFFFAOYSA-N
XLogP1.30
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 51.30
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 (12-chloro-9-propyldodecyl)-dimethylazanium bromide?
The IUPAC name of (12-chloro-9-propyldodecyl)-dimethylazanium bromide (CID 139912518) is (12-chloro-9-propyldodecyl)-dimethylazanium bromide.
What is the SMILES notation for (12-chloro-9-propyldodecyl)-dimethylazanium bromide?
The canonical SMILES for (12-chloro-9-propyldodecyl)-dimethylazanium bromide is CCCC(CCCCl)CCCCCCCC[NH+](C)C.[Br-].
What is the InChIKey of (12-chloro-9-propyldodecyl)-dimethylazanium bromide?
The InChIKey is LQOPWLILABYXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36ClN.BrH/c1-4-12-17(14-11-15-18)13-9-7-5-6-8-10-16-19(2)3;/h17H,4-16H2,1-3H3;1H.
What are the key properties of (12-chloro-9-propyldodecyl)-dimethylazanium bromide?
(12-chloro-9-propyldodecyl)-dimethylazanium bromide has a molecular weight of 370.85 g/mol, XLogP of 1.30, 14 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (12-chloro-9-propyldodecyl)-dimethylazanium bromide is sourced from PubChem (CID 139912518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).