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

C21H31ClN6+2 — CID 7383695

IUPAC1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C21H29ClN6/c1-2-12-26-13-15-27(16-14-26)20(18-10-6-7-11-19(18)22)21-23-24-25-28(21)17-8-4-3-5-9-17/h2,6-7,10-11,17,20H,1,3-5,8-9,12-16H2/p+2/t20-/m0/s1
InChIKeyMRDVEIYTNVENGR-FQEVSTJZSA-P
MW402.97 g/mol
LogP0.89
Rot. Bonds6

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

1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium (PubChem CID 7383695) has the molecular formula C21H31ClN6+2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
PubChem CID7383695
Molecular FormulaC21H31ClN6+2
Molecular Weight402.97 g/mol
Exact Mass402.23
IUPAC Name1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
SMILESC=CC[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C21H29ClN6/c1-2-12-26-13-15-27(16-14-26)20(18-10-6-7-11-19(18)22)21-23-24-25-28(21)17-8-4-3-5-9-17/h2,6-7,10-11,17,20H,1,3-5,8-9,12-16H2/p+2/t20-/m0/s1
InChIKeyMRDVEIYTNVENGR-FQEVSTJZSA-P
XLogP0.89
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(S)-(2-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383925
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383893
1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383686
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383802
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831
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-[(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)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7396157
4-[(R)-(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]morpholin-4-ium
CID 7140869

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium (CID 7383695) is 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium is C=CC[NH+]1CC[NH+]([C@@H](c2ccccc2Cl)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
The InChIKey is MRDVEIYTNVENGR-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H29ClN6/c1-2-12-26-13-15-27(16-14-26)20(18-10-6-7-11-19(18)22)21-23-24-25-28(21)17-8-4-3-5-9-17/h2,6-7,10-11,17,20H,1,3-5,8-9,12-16H2/p+2/t20-/m0/s1.
What are the key properties of 1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium?
1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium has a molecular weight of 402.97 g/mol, XLogP of 0.89, 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-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium is sourced from PubChem (CID 7383695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).