1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate

C20H19N3O — CID 5157435

IUPAC1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate
SMILESCC[n+]1c(NCc2c([O-])ccc3ccccc23)[nH]c2ccccc21
InChIInChI=1S/C20H19N3O/c1-2-23-18-10-6-5-9-17(18)22-20(23)21-13-16-15-8-4-3-7-14(15)11-12-19(16)24/h3-12H,2,13H2,1H3,(H2,21,22,24)
InChIKeyJWCYMADEESJXDA-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.31
Rot. Bonds4

About 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate

1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate (PubChem CID 5157435) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate.

Molecular Properties

Compound Name1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate
PubChem CID5157435
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate
SMILESCC[n+]1c(NCc2c([O-])ccc3ccccc23)[nH]c2ccccc21
InChIInChI=1S/C20H19N3O/c1-2-23-18-10-6-5-9-17(18)22-20(23)21-13-16-15-8-4-3-7-14(15)11-12-19(16)24/h3-12H,2,13H2,1H3,(H2,21,22,24)
InChIKeyJWCYMADEESJXDA-UHFFFAOYSA-N
XLogP3.31
TPSA54.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.31
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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Related Compounds

2-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4-methylphenolate
CID 3928293
2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3657265
4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3978842
2-[[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]-4,6-dichlorophenolate
CID 3534572
2,4-dibromo-6-[[(3-heptyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3289087
4-chloro-2-[1-[(3-propyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]phenolate
CID 4222664
2-[2-(3-hydroxypropylamino)-3H-benzimidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 44656035
2-[1-[(3-butyl-1H-benzimidazol-3-ium-2-yl)amino]ethyl]-4-chlorophenolate
CID 4539911
2-(2-propylsulfanyl-3H-benzimidazol-1-ium-1-yl)acetate
CID 2246998
bis(9H-carbazole);propane
CID 90987002
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
2-(1-heptylnaphthalen-2-yl)-1H-benzimidazole
CID 175558327

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate?
The IUPAC name of 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate (CID 5157435) is 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate.
What is the SMILES notation for 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate?
The canonical SMILES for 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate is CC[n+]1c(NCc2c([O-])ccc3ccccc23)[nH]c2ccccc21.
What is the InChIKey of 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate?
The InChIKey is JWCYMADEESJXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-2-23-18-10-6-5-9-17(18)22-20(23)21-13-16-15-8-4-3-7-14(15)11-12-19(16)24/h3-12H,2,13H2,1H3,(H2,21,22,24).
What are the key properties of 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate?
1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate has a molecular weight of 317.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-ethyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]naphthalen-2-olate is sourced from PubChem (CID 5157435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).