4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide

C14H20Cl2N2O4S — CID 88731629

IUPAC4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide
SMILESCCn1c(C)[n+](CCCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.[OH-]
InChIInChI=1S/C14H18Cl2N2O3S.H2O/c1-3-17-10(2)18(6-4-5-7-22(19,20)21)14-9-12(16)11(15)8-13(14)17;/h8-9H,3-7H2,1-2H3;1H2
InChIKeyYGTXQOAIXLRSGR-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.06
Rot. Bonds6

About 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide

4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide (PubChem CID 88731629) has the molecular formula C14H20Cl2N2O4S and a molecular weight of 383.30 g/mol. Its IUPAC name is 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide.

Molecular Properties

Compound Name4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide
PubChem CID88731629
Molecular FormulaC14H20Cl2N2O4S
Molecular Weight383.30 g/mol
Exact Mass382.05
IUPAC Name4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide
SMILESCCn1c(C)[n+](CCCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.[OH-]
InChIInChI=1S/C14H18Cl2N2O3S.H2O/c1-3-17-10(2)18(6-4-5-7-22(19,20)21)14-9-12(16)11(15)8-13(14)17;/h8-9H,3-7H2,1-2H3;1H2
InChIKeyYGTXQOAIXLRSGR-UHFFFAOYSA-N
XLogP3.06
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide?
The IUPAC name of 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide (CID 88731629) is 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide.
What is the SMILES notation for 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide?
The canonical SMILES for 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide is CCn1c(C)[n+](CCCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.[OH-].
What is the InChIKey of 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide?
The InChIKey is YGTXQOAIXLRSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3S.H2O/c1-3-17-10(2)18(6-4-5-7-22(19,20)21)14-9-12(16)11(15)8-13(14)17;/h8-9H,3-7H2,1-2H3;1H2.
What are the key properties of 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide?
4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide has a molecular weight of 383.30 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide is sourced from PubChem (CID 88731629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).