1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium

C23H32N6+2 — CID 7384065

IUPAC1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
SMILESCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H30N6/c1-23(2,3)29-22(24-25-26-29)21(20-12-8-5-9-13-20)28-16-14-27(15-17-28)18-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3/p+2/t21-/m0/s1
InChIKeyCHQFGXHZCZGOLS-NRFANRHFSA-P
MW392.55 g/mol
LogP0.50
Rot. Bonds5

About 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium

1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium (PubChem CID 7384065) has the molecular formula C23H32N6+2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
PubChem CID7384065
Molecular FormulaC23H32N6+2
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
SMILESCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H30N6/c1-23(2,3)29-22(24-25-26-29)21(20-12-8-5-9-13-20)28-16-14-27(15-17-28)18-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3/p+2/t21-/m0/s1
InChIKeyCHQFGXHZCZGOLS-NRFANRHFSA-P
XLogP0.50
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831
1-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7384068
1-benzyl-4-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7391762
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7396337
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7382923
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7242551
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7388037
[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6986020
1-[(S)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 7424908

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium (CID 7384065) is 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium is CC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium?
The InChIKey is CHQFGXHZCZGOLS-NRFANRHFSA-P. The full InChI is InChI=1S/C23H30N6/c1-23(2,3)29-22(24-25-26-29)21(20-12-8-5-9-13-20)28-16-14-27(15-17-28)18-19-10-6-4-7-11-19/h4-13,21H,14-18H2,1-3H3/p+2/t21-/m0/s1.
What are the key properties of 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium?
1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium has a molecular weight of 392.55 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(S)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium is sourced from PubChem (CID 7384065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).