3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate

C23H42BrNO3S — CID 139954440

IUPAC3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCC[N+](C)(C)CCCBr.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H35BrN.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-15-18(2,3)16-13-14-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLWCQPTVNMHFHPI-UHFFFAOYSA-M
MW492.56 g/mol
LogP6.28
Rot. Bonds14

About 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate

3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate (PubChem CID 139954440) has the molecular formula C23H42BrNO3S and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
PubChem CID139954440
Molecular FormulaC23H42BrNO3S
Molecular Weight492.56 g/mol
Exact Mass491.21
IUPAC Name3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCC[N+](C)(C)CCCBr.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H35BrN.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-15-18(2,3)16-13-14-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLWCQPTVNMHFHPI-UHFFFAOYSA-M
XLogP6.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate?
The IUPAC name of 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate (CID 139954440) is 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate is CCCCCCCCCCC[N+](C)(C)CCCBr.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate?
The InChIKey is LWCQPTVNMHFHPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35BrN.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-15-18(2,3)16-13-14-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate?
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate has a molecular weight of 492.56 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139954440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).