1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium

C26H30N6+2 — CID 7396337

IUPAC1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium
SMILESc1ccc(Cn2nnnc2C[NH+]2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N6/c1-4-10-22(11-5-1)20-32-25(27-28-29-32)21-30-16-18-31(19-17-30)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2/p+2
InChIKeyQPMPFBAGBYNFQI-UHFFFAOYSA-P
MW426.57 g/mol
LogP0.79
Rot. Bonds7

About 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium

1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium (PubChem CID 7396337) has the molecular formula C26H30N6+2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium
PubChem CID7396337
Molecular FormulaC26H30N6+2
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium
SMILESc1ccc(Cn2nnnc2C[NH+]2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N6/c1-4-10-22(11-5-1)20-32-25(27-28-29-32)21-30-16-18-31(19-17-30)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2/p+2
InChIKeyQPMPFBAGBYNFQI-UHFFFAOYSA-P
XLogP0.79
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzhydryl-4-[(1-cyclopentyltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7221369
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7384065
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831
2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382947
1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7391762
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
4,7-bis[(1-benzyltetrazol-5-yl)methyl]-1,4,7-triazonane-1-carbaldehyde
CID 53310713
2-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-1-ium-4-yl]-5,6-dimethyl-1H-benzimidazole
CID 7435616
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium (CID 7396337) is 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium is c1ccc(Cn2nnnc2C[NH+]2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium?
The InChIKey is QPMPFBAGBYNFQI-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H28N6/c1-4-10-22(11-5-1)20-32-25(27-28-29-32)21-30-16-18-31(19-17-30)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2/p+2.
What are the key properties of 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium?
1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium has a molecular weight of 426.57 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7396337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).