N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide

C16H13BrN7O+ — CID 75465929

IUPACN-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc(Br)ccc1-[n+]1cnn[nH]1
InChIInChI=1S/C16H12BrN7O/c17-10-5-6-14(24-9-19-22-23-24)11(7-10)16(25)18-8-15-20-12-3-1-2-4-13(12)21-15/h1-7,9H,8H2,(H2,18,20,21,25)/p+1
InChIKeyHFMXVKRAQZTELH-UHFFFAOYSA-O
MW399.23 g/mol
LogP1.65
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide

N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide (PubChem CID 75465929) has the molecular formula C16H13BrN7O+ and a molecular weight of 399.23 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide
PubChem CID75465929
Molecular FormulaC16H13BrN7O+
Molecular Weight399.23 g/mol
Exact Mass398.04
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cc(Br)ccc1-[n+]1cnn[nH]1
InChIInChI=1S/C16H12BrN7O/c17-10-5-6-14(24-9-19-22-23-24)11(7-10)16(25)18-8-15-20-12-3-1-2-4-13(12)21-15/h1-7,9H,8H2,(H2,18,20,21,25)/p+1
InChIKeyHFMXVKRAQZTELH-UHFFFAOYSA-O
XLogP1.65
TPSA103.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide (CID 75465929) is N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide is O=C(NCc1nc2ccccc2[nH]1)c1cc(Br)ccc1-[n+]1cnn[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide?
The InChIKey is HFMXVKRAQZTELH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12BrN7O/c17-10-5-6-14(24-9-19-22-23-24)11(7-10)16(25)18-8-15-20-12-3-1-2-4-13(12)21-15/h1-7,9H,8H2,(H2,18,20,21,25)/p+1.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide?
N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide has a molecular weight of 399.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-5-bromo-2-(2H-tetrazol-1-ium-1-yl)benzamide is sourced from PubChem (CID 75465929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).