3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide

C13H21Br2N3S — CID 5351691

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide
SMILESBr.C[N+](C)(C)CCCSc1nc2ccccc2[nH]1.[Br-]
InChIInChI=1S/C13H20N3S.2BrH/c1-16(2,3)9-6-10-17-13-14-11-7-4-5-8-12(11)15-13;;/h4-5,7-8H,6,9-10H2,1-3H3,(H,14,15);2*1H/q+1;;/p-1
InChIKeyHMKAYPYEPCCJTI-UHFFFAOYSA-M
MW411.21 g/mol
LogP0.33
Rot. Bonds5

About 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide

3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide (PubChem CID 5351691) has the molecular formula C13H21Br2N3S and a molecular weight of 411.21 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide
PubChem CID5351691
Molecular FormulaC13H21Br2N3S
Molecular Weight411.21 g/mol
Exact Mass408.98
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide
SMILESBr.C[N+](C)(C)CCCSc1nc2ccccc2[nH]1.[Br-]
InChIInChI=1S/C13H20N3S.2BrH/c1-16(2,3)9-6-10-17-13-14-11-7-4-5-8-12(11)15-13;;/h4-5,7-8H,6,9-10H2,1-3H3,(H,14,15);2*1H/q+1;;/p-1
InChIKeyHMKAYPYEPCCJTI-UHFFFAOYSA-M
XLogP0.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

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2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
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2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
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2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
CID 20685286
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
6-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713292
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide (CID 5351691) is 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide is Br.C[N+](C)(C)CCCSc1nc2ccccc2[nH]1.[Br-].
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide?
The InChIKey is HMKAYPYEPCCJTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N3S.2BrH/c1-16(2,3)9-6-10-17-13-14-11-7-4-5-8-12(11)15-13;;/h4-5,7-8H,6,9-10H2,1-3H3,(H,14,15);2*1H/q+1;;/p-1.
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide?
3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide has a molecular weight of 411.21 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide is sourced from PubChem (CID 5351691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).