3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride

C30H51ClN2O3 — CID 5388009

About 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride

3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride (PubChem CID 5388009) has the molecular formula C30H51ClN2O3 and a molecular weight of 523.20 g/mol. Its IUPAC name is 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
• PubChem CID: 5388009
• Molecular Formula: C30H51ClN2O3
• Molecular Weight: 523.20 g/mol
• Exact Mass: 522.36
• IUPAC Name: 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
• SMILES: CCCCCC/C=C\CCCCCCCCCC1=C(CN2CCN(C)CC2)C(=O)C=C(OC)C1=O.Cl
• InChI: InChI=1S/C30H50N2O3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27(25-32-22-20-31(2)21-23-32)28(33)24-29(35-3)30(26)34;/h9-10,24H,4-8,11-23,25H2,1-3H3;1H/b10-9-
• InChIKey: VLKPJWYFDCWKGL-KVVVOXFISA-N
• XLogP: 6.67
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.20
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride?

The IUPAC name of 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride (CID 5388009) is 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride.

What is the SMILES notation for 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride?

The canonical SMILES for 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride is CCCCCC/C=C\CCCCCCCCCC1=C(CN2CCN(C)CC2)C(=O)C=C(OC)C1=O.Cl.

What is the InChIKey of 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride?

The InChIKey is VLKPJWYFDCWKGL-KVVVOXFISA-N. The full InChI is InChI=1S/C30H50N2O3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27(25-32-22-20-31(2)21-23-32)28(33)24-29(35-3)30(26)34;/h9-10,24H,4-8,11-23,25H2,1-3H3;1H/b10-9-;.

What are the key properties of 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride?

3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride has a molecular weight of 523.20 g/mol, XLogP of 6.67, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride is sourced from PubChem (CID 5388009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).