1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride

C34H56Cl2N4 — CID 3064781

IUPAC1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride
SMILESC[N+]1(Cc2ccccc2)CCN(CCCCCCCCCCN2CC[N+](C)(Cc3ccccc3)CC2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C34H56N4.2ClH/c1-37(31-33-17-11-9-12-18-33)27-23-35(24-28-37)21-15-7-5-3-4-6-8-16-22-36-25-29-38(2,30-26-36)32-34-19-13-10-14-20-34;;/h9-14,17-20H,3-8,15-16,21-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGSSNKNIWFQTKMU-UHFFFAOYSA-L
MW591.76 g/mol
LogP0.04
Rot. Bonds15

About 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride

1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride (PubChem CID 3064781) has the molecular formula C34H56Cl2N4 and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride.

Molecular Properties

Compound Name1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride
PubChem CID3064781
Molecular FormulaC34H56Cl2N4
Molecular Weight591.76 g/mol
Exact Mass590.39
IUPAC Name1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride
SMILESC[N+]1(Cc2ccccc2)CCN(CCCCCCCCCCN2CC[N+](C)(Cc3ccccc3)CC2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C34H56N4.2ClH/c1-37(31-33-17-11-9-12-18-33)27-23-35(24-28-37)21-15-7-5-3-4-6-8-16-22-36-25-29-38(2,30-26-36)32-34-19-13-10-14-20-34;;/h9-14,17-20H,3-8,15-16,21-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGSSNKNIWFQTKMU-UHFFFAOYSA-L
XLogP0.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.76
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride?
The IUPAC name of 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride (CID 3064781) is 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride.
What is the SMILES notation for 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride?
The canonical SMILES for 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride is C[N+]1(Cc2ccccc2)CCN(CCCCCCCCCCN2CC[N+](C)(Cc3ccccc3)CC2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride?
The InChIKey is GSSNKNIWFQTKMU-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H56N4.2ClH/c1-37(31-33-17-11-9-12-18-33)27-23-35(24-28-37)21-15-7-5-3-4-6-8-16-22-36-25-29-38(2,30-26-36)32-34-19-13-10-14-20-34;;/h9-14,17-20H,3-8,15-16,21-32H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride?
1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride has a molecular weight of 591.76 g/mol, XLogP of 0.04, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[10-(4-benzyl-4-methylpiperazin-4-ium-1-yl)decyl]-1-methylpiperazin-1-ium dichloride is sourced from PubChem (CID 3064781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).