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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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).