1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium

C24H32N6+2 — CID 7383831

IUPAC1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+]([C@H](c3ccccc3)c3nnnn3C3CCCC3)CC2)cc1
InChIInChI=1S/C24H30N6/c1-3-9-20(10-4-1)19-28-15-17-29(18-16-28)23(21-11-5-2-6-12-21)24-25-26-27-30(24)22-13-7-8-14-22/h1-6,9-12,22-23H,7-8,13-19H2/p+2/t23-/m1/s1
InChIKeyHWKXWVOBVCWCPG-HSZRJFAPSA-P
MW404.56 g/mol
LogP0.86
Rot. Bonds6

About 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium

1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium (PubChem CID 7383831) has the molecular formula C24H32N6+2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
PubChem CID7383831
Molecular FormulaC24H32N6+2
Molecular Weight404.56 g/mol
Exact Mass404.27
IUPAC Name1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+]([C@H](c3ccccc3)c3nnnn3C3CCCC3)CC2)cc1
InChIInChI=1S/C24H30N6/c1-3-9-20(10-4-1)19-28-15-17-29(18-16-28)23(21-11-5-2-6-12-21)24-25-26-27-30(24)22-13-7-8-14-22/h1-6,9-12,22-23H,7-8,13-19H2/p+2/t23-/m1/s1
InChIKeyHWKXWVOBVCWCPG-HSZRJFAPSA-P
XLogP0.86
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-benzhydryl-4-[(1-cyclopentyltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7221369
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7384065
1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline
CID 7383081
1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7391762
1-cyclopentyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 7383860

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium (CID 7383831) is 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium is c1ccc(C[NH+]2CC[NH+]([C@H](c3ccccc3)c3nnnn3C3CCCC3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium?
The InChIKey is HWKXWVOBVCWCPG-HSZRJFAPSA-P. The full InChI is InChI=1S/C24H30N6/c1-3-9-20(10-4-1)19-28-15-17-29(18-16-28)23(21-11-5-2-6-12-21)24-25-26-27-30(24)22-13-7-8-14-22/h1-6,9-12,22-23H,7-8,13-19H2/p+2/t23-/m1/s1.
What are the key properties of 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium?
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium has a molecular weight of 404.56 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium is sourced from PubChem (CID 7383831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).