1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium

C22H29ClN6+2 — CID 7391762

IUPAC1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
SMILESCC(C)n1nnnc1[C@H](c1ccc(Cl)cc1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H27ClN6/c1-17(2)29-22(24-25-26-29)21(19-8-10-20(23)11-9-19)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+2/t21-/m0/s1
InChIKeyKVQLDQDJMRAAAH-NRFANRHFSA-P
MW412.97 g/mol
LogP0.98
Rot. Bonds6

About 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium

1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium (PubChem CID 7391762) has the molecular formula C22H29ClN6+2 and a molecular weight of 412.97 g/mol. Its IUPAC name is 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
PubChem CID7391762
Molecular FormulaC22H29ClN6+2
Molecular Weight412.97 g/mol
Exact Mass412.21
IUPAC Name1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
SMILESCC(C)n1nnnc1[C@H](c1ccc(Cl)cc1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H27ClN6/c1-17(2)29-22(24-25-26-29)21(19-8-10-20(23)11-9-19)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+2/t21-/m0/s1
InChIKeyKVQLDQDJMRAAAH-NRFANRHFSA-P
XLogP0.98
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

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
furan-2-yl-[4-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-4-ium-1-yl]methanone
CID 7391750
4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7390819
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396883
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7396337
1-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7391597
4-[(R)-(4-chlorophenyl)-(1-phenyltetrazol-5-yl)methyl]morpholin-4-ium
CID 7250840
1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
1-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-phenylpiperazine
CID 7388615

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium (CID 7391762) is 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium is CC(C)n1nnnc1[C@H](c1ccc(Cl)cc1)[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium?
The InChIKey is KVQLDQDJMRAAAH-NRFANRHFSA-P. The full InChI is InChI=1S/C22H27ClN6/c1-17(2)29-22(24-25-26-29)21(19-8-10-20(23)11-9-19)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+2/t21-/m0/s1.
What are the key properties of 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium?
1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium has a molecular weight of 412.97 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7391762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).