1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium

C23H38N6+2 — CID 7391340

IUPAC1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccc(C)cc1)[NH+]1CC[NH+](C2CCCC2)CC1
InChIInChI=1S/C23H36N6/c1-5-23(3,4)29-22(24-25-26-29)21(19-12-10-18(2)11-13-19)28-16-14-27(15-17-28)20-8-6-7-9-20/h10-13,20-21H,5-9,14-17H2,1-4H3/p+2/t21-/m0/s1
InChIKeyKHHRRXCIUMSBBV-NRFANRHFSA-P
MW398.60 g/mol
LogP0.94
Rot. Bonds6

About 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium

1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 7391340) has the molecular formula C23H38N6+2 and a molecular weight of 398.60 g/mol. Its IUPAC name is 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID7391340
Molecular FormulaC23H38N6+2
Molecular Weight398.60 g/mol
Exact Mass398.31
IUPAC Name1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccc(C)cc1)[NH+]1CC[NH+](C2CCCC2)CC1
InChIInChI=1S/C23H36N6/c1-5-23(3,4)29-22(24-25-26-29)21(19-12-10-18(2)11-13-19)28-16-14-27(15-17-28)20-8-6-7-9-20/h10-13,20-21H,5-9,14-17H2,1-4H3/p+2/t21-/m0/s1
InChIKeyKHHRRXCIUMSBBV-NRFANRHFSA-P
XLogP0.94
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-cyclopentyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7397408
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383078
1-[(R)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383077
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436614
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436615
1-[(R)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7391347
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-cyclohexylpiperazine-1,4-diium
CID 7383932
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-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium (CID 7391340) is 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium is CCC(C)(C)n1nnnc1[C@H](c1ccc(C)cc1)[NH+]1CC[NH+](C2CCCC2)CC1.
What is the InChIKey of 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is KHHRRXCIUMSBBV-NRFANRHFSA-P. The full InChI is InChI=1S/C23H36N6/c1-5-23(3,4)29-22(24-25-26-29)21(19-12-10-18(2)11-13-19)28-16-14-27(15-17-28)20-8-6-7-9-20/h10-13,20-21H,5-9,14-17H2,1-4H3/p+2/t21-/m0/s1.
What are the key properties of 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium?
1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 398.60 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7391340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).