4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol

C16H18N3S2+ — CID 57161796

IUPAC4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol
SMILESSC(S)CCCc1cccc[n+]1-c1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N3S2/c20-15(21)10-5-7-12-6-3-4-11-19(12)16-17-13-8-1-2-9-14(13)18-16/h1-4,6,8-9,11,15H,5,7,10H2,(H2-,17,18,20,21)/p+1
InChIKeyZGLHMXCREVYGDG-UHFFFAOYSA-O
MW316.48 g/mol
LogP3.35
Rot. Bonds5

About 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol

4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol (PubChem CID 57161796) has the molecular formula C16H18N3S2+ and a molecular weight of 316.48 g/mol. Its IUPAC name is 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol.

Molecular Properties

Compound Name4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol
PubChem CID57161796
Molecular FormulaC16H18N3S2+
Molecular Weight316.48 g/mol
Exact Mass316.09
IUPAC Name4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol
SMILESSC(S)CCCc1cccc[n+]1-c1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N3S2/c20-15(21)10-5-7-12-6-3-4-11-19(12)16-17-13-8-1-2-9-14(13)18-16/h1-4,6,8-9,11,15H,5,7,10H2,(H2-,17,18,20,21)/p+1
InChIKeyZGLHMXCREVYGDG-UHFFFAOYSA-O
XLogP3.35
TPSA32.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-1-ium-1-yl-1H-benzimidazole chloride
CID 44662651
2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate
CID 71351719
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
CID 19889647
2-(1H-benzimidazol-2-yl)ethyl-trihydroxyphosphanium
CID 70879958
2-amino-5-(1H-benzimidazol-2-yl)pentanenitrile
CID 150592787
4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866
CID 87640795
CID 87640795
2-hexadecan-7-yl-1H-benzimidazole
CID 54269360
3-(1H-benzimidazol-2-yl)propyl-trihydroxysilane
CID 70659054
2-docosyl-1H-benzimidazole
CID 141189761

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol?
The IUPAC name of 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol (CID 57161796) is 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol.
What is the SMILES notation for 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol?
The canonical SMILES for 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol is SC(S)CCCc1cccc[n+]1-c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol?
The InChIKey is ZGLHMXCREVYGDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3S2/c20-15(21)10-5-7-12-6-3-4-11-19(12)16-17-13-8-1-2-9-14(13)18-16/h1-4,6,8-9,11,15H,5,7,10H2,(H2-,17,18,20,21)/p+1.
What are the key properties of 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol?
4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol has a molecular weight of 316.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]butane-1,1-dithiol is sourced from PubChem (CID 57161796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).