1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium

C20H29ClN6+2 — CID 7383925

IUPAC1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C20H27ClN6/c1-2-11-25-12-14-26(15-13-25)19(17-9-5-6-10-18(17)21)20-22-23-24-27(20)16-7-3-4-8-16/h2,5-6,9-10,16,19H,1,3-4,7-8,11-15H2/p+2/t19-/m0/s1
InChIKeyZLWCIFYMJFAIMS-IBGZPJMESA-P
MW388.95 g/mol
LogP0.50
Rot. Bonds6

About 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium

1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium (PubChem CID 7383925) has the molecular formula C20H29ClN6+2 and a molecular weight of 388.95 g/mol. Its IUPAC name is 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
PubChem CID7383925
Molecular FormulaC20H29ClN6+2
Molecular Weight388.95 g/mol
Exact Mass388.21
IUPAC Name1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C20H27ClN6/c1-2-11-25-12-14-26(15-13-25)19(17-9-5-6-10-18(17)21)20-22-23-24-27(20)16-7-3-4-8-16/h2,5-6,9-10,16,19H,1,3-4,7-8,11-15H2/p+2/t19-/m0/s1
InChIKeyZLWCIFYMJFAIMS-IBGZPJMESA-P
XLogP0.50
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.95
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383695
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383893
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383802
1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383686
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
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-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7396157
1-[(R)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7391705

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium (CID 7383925) is 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium is C=CC[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The InChIKey is ZLWCIFYMJFAIMS-IBGZPJMESA-P. The full InChI is InChI=1S/C20H27ClN6/c1-2-11-25-12-14-26(15-13-25)19(17-9-5-6-10-18(17)21)20-22-23-24-27(20)16-7-3-4-8-16/h2,5-6,9-10,16,19H,1,3-4,7-8,11-15H2/p+2/t19-/m0/s1.
What are the key properties of 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium has a molecular weight of 388.95 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium is sourced from PubChem (CID 7383925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).