2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate

C18H19Cl2N3O — CID 3534572

IUPAC2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate
SMILESCCCC[n+]1c(NCc2cc(Cl)cc(Cl)c2[O-])[nH]c2ccccc21
InChIInChI=1S/C18H19Cl2N3O/c1-2-3-8-23-16-7-5-4-6-15(16)22-18(23)21-11-12-9-13(19)10-14(20)17(12)24/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,22,24)
InChIKeyCXHPYXAXQJPDFT-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.25
Rot. Bonds6

About 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate

2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate (PubChem CID 3534572) has the molecular formula C18H19Cl2N3O and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate.

Molecular Properties

Compound Name2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate
PubChem CID3534572
Molecular FormulaC18H19Cl2N3O
Molecular Weight364.28 g/mol
Exact Mass363.09
IUPAC Name2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate
SMILESCCCC[n+]1c(NCc2cc(Cl)cc(Cl)c2[O-])[nH]c2ccccc21
InChIInChI=1S/C18H19Cl2N3O/c1-2-3-8-23-16-7-5-4-6-15(16)22-18(23)21-11-12-9-13(19)10-14(20)17(12)24/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,22,24)
InChIKeyCXHPYXAXQJPDFT-UHFFFAOYSA-N
XLogP4.25
TPSA54.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate?
The IUPAC name of 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate (CID 3534572) is 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate.
What is the SMILES notation for 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate?
The canonical SMILES for 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate is CCCC[n+]1c(NCc2cc(Cl)cc(Cl)c2[O-])[nH]c2ccccc21.
What is the InChIKey of 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate?
The InChIKey is CXHPYXAXQJPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O/c1-2-3-8-23-16-7-5-4-6-15(16)22-18(23)21-11-12-9-13(19)10-14(20)17(12)24/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,22,24).
What are the key properties of 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate?
2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate has a molecular weight of 364.28 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate is sourced from PubChem (CID 3534572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).