2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium

C19H22N7O2+ — CID 6481610

IUPAC2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCn1c(Cn2nnc3ccccc32)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H22N7O2/c1-26(2,3)11-10-23-17-9-8-14(25(27)28)12-16(17)20-19(23)13-24-18-7-5-4-6-15(18)21-22-24/h4-9,12H,10-11,13H2,1-3H3/q+1
InChIKeyHZNGJCDHLNGCTH-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.44
Rot. Bonds6

About 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium

2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium (PubChem CID 6481610) has the molecular formula C19H22N7O2+ and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
PubChem CID6481610
Molecular FormulaC19H22N7O2+
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCn1c(Cn2nnc3ccccc32)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H22N7O2/c1-26(2,3)11-10-23-17-9-8-14(25(27)28)12-16(17)20-19(23)13-24-18-7-5-4-6-15(18)21-22-24/h4-9,12H,10-11,13H2,1-3H3/q+1
InChIKeyHZNGJCDHLNGCTH-UHFFFAOYSA-N
XLogP2.44
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-methylsulfonylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272017
2-[2-(benzotriazol-1-ylmethyl)-5,6-dimethylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 6481612
2-[2-[(3-iodoindazol-1-yl)methyl]benzimidazol-1-yl]ethyl-trimethylazanium iodide
CID 169431892
3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 6481608
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
2-[3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanimidoyl-(carboxymethyl)amino]acetic acid
CID 91373890
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
CID 15327525
1-[(2-nitrophenyl)methyl]benzotriazole
CID 5132851
5-nitro-1-prop-2-ynylbenzotriazole
CID 134113368
1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole
CID 15890005
N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline
CID 4667559
N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294811

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium?
The IUPAC name of 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium (CID 6481610) is 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium is C[N+](C)(C)CCn1c(Cn2nnc3ccccc32)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium?
The InChIKey is HZNGJCDHLNGCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N7O2/c1-26(2,3)11-10-23-17-9-8-14(25(27)28)12-16(17)20-19(23)13-24-18-7-5-4-6-15(18)21-22-24/h4-9,12H,10-11,13H2,1-3H3/q+1.
What are the key properties of 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium?
2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium has a molecular weight of 380.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium is sourced from PubChem (CID 6481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).