4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate

C18H20ClN3O — CID 4222664

IUPAC4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate
SMILESCCC[n+]1c(NC(C)c2cc(Cl)ccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C18H20ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h4-9,11-12H,3,10H2,1-2H3,(H2,20,21,23)
InChIKeyBSGYSTPYIVHSOE-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.77
Rot. Bonds5

About 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate

4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate (PubChem CID 4222664) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate.

Molecular Properties

Compound Name4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate
PubChem CID4222664
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate
SMILESCCC[n+]1c(NC(C)c2cc(Cl)ccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C18H20ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h4-9,11-12H,3,10H2,1-2H3,(H2,20,21,23)
InChIKeyBSGYSTPYIVHSOE-UHFFFAOYSA-N
XLogP3.77
TPSA54.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.77
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 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate?
The IUPAC name of 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate (CID 4222664) is 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate.
What is the SMILES notation for 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate?
The canonical SMILES for 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate is CCC[n+]1c(NC(C)c2cc(Cl)ccc2[O-])[nH]c2ccccc21.
What is the InChIKey of 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate?
The InChIKey is BSGYSTPYIVHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h4-9,11-12H,3,10H2,1-2H3,(H2,20,21,23).
What are the key properties of 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate?
4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate has a molecular weight of 329.83 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate is sourced from PubChem (CID 4222664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).