1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium

C22H37N2S+ — CID 10000854

IUPAC1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium
SMILESCCCCCCCCCCCCSC[n+]1cn(CC)c2ccccc21
InChIInChI=1S/C22H37N2S/c1-3-5-6-7-8-9-10-11-12-15-18-25-20-24-19-23(4-2)21-16-13-14-17-22(21)24/h13-14,16-17,19H,3-12,15,18,20H2,1-2H3/q+1
InChIKeyMZFOLPDZPDNQPY-UHFFFAOYSA-N
MW361.62 g/mol
LogP6.56
Rot. Bonds14

About 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium

1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium (PubChem CID 10000854) has the molecular formula C22H37N2S+ and a molecular weight of 361.62 g/mol. Its IUPAC name is 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium
PubChem CID10000854
Molecular FormulaC22H37N2S+
Molecular Weight361.62 g/mol
Exact Mass361.27
IUPAC Name1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium
SMILESCCCCCCCCCCCCSC[n+]1cn(CC)c2ccccc21
InChIInChI=1S/C22H37N2S/c1-3-5-6-7-8-9-10-11-12-15-18-25-20-24-19-23(4-2)21-16-13-14-17-22(21)24/h13-14,16-17,19H,3-12,15,18,20H2,1-2H3/q+1
InChIKeyMZFOLPDZPDNQPY-UHFFFAOYSA-N
XLogP6.56
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.62
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
CID 10763663
1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
CID 10432878
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
CID 89439356
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
3-(3-ethylbenzimidazol-1-ium-1-yl)propyl-trimethylsilane
CID 10450042
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
2-(3-ethylbenzimidazol-1-ium-1-yl)acetamide
CID 102113083
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
CID 10344414
1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10074945
1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10370639

Frequently Asked Questions

What is the IUPAC name of 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium?
The IUPAC name of 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium (CID 10000854) is 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium.
What is the SMILES notation for 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium?
The canonical SMILES for 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium is CCCCCCCCCCCCSC[n+]1cn(CC)c2ccccc21.
What is the InChIKey of 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium?
The InChIKey is MZFOLPDZPDNQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N2S/c1-3-5-6-7-8-9-10-11-12-15-18-25-20-24-19-23(4-2)21-16-13-14-17-22(21)24/h13-14,16-17,19H,3-12,15,18,20H2,1-2H3/q+1.
What are the key properties of 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium?
1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium has a molecular weight of 361.62 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium is sourced from PubChem (CID 10000854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).