1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C29H32Cl2N6 — CID 89102799

About 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 89102799) has the molecular formula C29H32Cl2N6 and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

• Compound Name: 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
• PubChem CID: 89102799
• Molecular Formula: C29H32Cl2N6
• Molecular Weight: 535.52 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1[C@H](C1C=C(Cl)C(Cl)=CC1)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C29H32Cl2N6/c1-21-8-6-9-22(2)27(21)37-29(32-33-34-37)28(24-13-14-25(30)26(31)20-24)36-18-16-35(17-19-36)15-7-12-23-10-4-3-5-11-23/h3-12,14,20,24,28H,13,15-19H2,1-2H3/b12-7+/t24?,28-/m0/s1
• InChIKey: KIFCFESOJYXAAG-DSGUYRKHSA-N
• XLogP: 5.92
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?

The IUPAC name of 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 89102799) is 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

What is the SMILES notation for 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?

The canonical SMILES for 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1[C@H](C1C=C(Cl)C(Cl)=CC1)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?

The InChIKey is KIFCFESOJYXAAG-DSGUYRKHSA-N. The full InChI is InChI=1S/C29H32Cl2N6/c1-21-8-6-9-22(2)27(21)37-29(32-33-34-37)28(24-13-14-25(30)26(31)20-24)36-18-16-35(17-19-36)15-7-12-23-10-4-3-5-11-23/h3-12,14,20,24,28H,13,15-19H2,1-2H3/b12-7+/t24?,28-/m0/s1.

What are the key properties of 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?

1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 535.52 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 89102799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).