4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate

C22H25N4O3S- — CID 102313711

IUPAC4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate
SMILESCCn1c(C(CCCS(=O)(=O)[O-])c2nc3ccccc3n2CC)nc2ccccc21
InChIInChI=1S/C22H26N4O3S/c1-3-25-19-13-7-5-11-17(19)23-21(25)16(10-9-15-30(27,28)29)22-24-18-12-6-8-14-20(18)26(22)4-2/h5-8,11-14,16H,3-4,9-10,15H2,1-2H3,(H,27,28,29)/p-1
InChIKeyGLAZBKGALXRIMJ-UHFFFAOYSA-M
MW425.53 g/mol
LogP3.88
Rot. Bonds8

About 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate

4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate (PubChem CID 102313711) has the molecular formula C22H25N4O3S- and a molecular weight of 425.53 g/mol. Its IUPAC name is 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate
PubChem CID102313711
Molecular FormulaC22H25N4O3S-
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate
SMILESCCn1c(C(CCCS(=O)(=O)[O-])c2nc3ccccc3n2CC)nc2ccccc21
InChIInChI=1S/C22H26N4O3S/c1-3-25-19-13-7-5-11-17(19)23-21(25)16(10-9-15-30(27,28)29)22-24-18-12-6-8-14-20(18)26(22)4-2/h5-8,11-14,16H,3-4,9-10,15H2,1-2H3,(H,27,28,29)/p-1
InChIKeyGLAZBKGALXRIMJ-UHFFFAOYSA-M
XLogP3.88
TPSA92.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1-butyl-2-[1-(1-butylbenzimidazol-2-yl)butyl]benzimidazole
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1-ethyl-2-(1-phenoxyethyl)benzimidazole
CID 2984876
2-(1-ethylbenzimidazol-2-yl)-3-phenylpropan-1-amine
CID 83976225
(S)-(1-ethylbenzimidazol-2-yl)-(4-methylphenyl)methanol
CID 762121
1-ethyl-3-methylquinoxalin-2-one
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1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741068
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
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CID 914008

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate?
The IUPAC name of 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate (CID 102313711) is 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate.
What is the SMILES notation for 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate?
The canonical SMILES for 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate is CCn1c(C(CCCS(=O)(=O)[O-])c2nc3ccccc3n2CC)nc2ccccc21.
What is the InChIKey of 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate?
The InChIKey is GLAZBKGALXRIMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N4O3S/c1-3-25-19-13-7-5-11-17(19)23-21(25)16(10-9-15-30(27,28)29)22-24-18-12-6-8-14-20(18)26(22)4-2/h5-8,11-14,16H,3-4,9-10,15H2,1-2H3,(H,27,28,29)/p-1.
What are the key properties of 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate?
4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate has a molecular weight of 425.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(1-ethylbenzimidazol-2-yl)butane-1-sulfonate is sourced from PubChem (CID 102313711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).