2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole

C23H28N7+ — CID 7435616

IUPAC2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(C3CC[NH+](Cc4nnnn4Cc4ccccc4)CC3)[nH]c2cc1C
InChIInChI=1S/C23H27N7/c1-16-12-20-21(13-17(16)2)25-23(24-20)19-8-10-29(11-9-19)15-22-26-27-28-30(22)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,24,25)/p+1
InChIKeyBKIOGOWYGSGBSJ-UHFFFAOYSA-O
MW402.53 g/mol
LogP2.18
Rot. Bonds5

About 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole

2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 7435616) has the molecular formula C23H28N7+ and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole
PubChem CID7435616
Molecular FormulaC23H28N7+
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole
SMILESCc1cc2nc(C3CC[NH+](Cc4nnnn4Cc4ccccc4)CC3)[nH]c2cc1C
InChIInChI=1S/C23H27N7/c1-16-12-20-21(13-17(16)2)25-23(24-20)19-8-10-29(11-9-19)15-22-26-27-28-30(22)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,24,25)/p+1
InChIKeyBKIOGOWYGSGBSJ-UHFFFAOYSA-O
XLogP2.18
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole with MolForge

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Related Compounds

1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7396337
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-1-carbothioamide
CID 3223896
2-[1-[(1-propyltetrazol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 56785941
1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
CID 7389278
4-[(1-benzyltetrazol-5-yl)methyl]piperidine
CID 84709168
3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 6970889
6-chloro-2-[1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazole
CID 45076391
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389503
3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 46390383
3-[[(1-benzyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171336
1-[(1-benzyltetrazol-5-yl)methyl]pyrrolidin-3-ol
CID 62916150
2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole
CID 7130398

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole (CID 7435616) is 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole is Cc1cc2nc(C3CC[NH+](Cc4nnnn4Cc4ccccc4)CC3)[nH]c2cc1C.
What is the InChIKey of 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is BKIOGOWYGSGBSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N7/c1-16-12-20-21(13-17(16)2)25-23(24-20)19-8-10-29(11-9-19)15-22-26-27-28-30(22)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,24,25)/p+1.
What are the key properties of 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole?
2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 402.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 7435616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).