1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine

C24H29Cl4N2+ — CID 54599875

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine
SMILESC[N+]1(Cc2ccc(Cl)c(Cl)c2)CCCC1C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C24H29Cl4N2/c1-30(16-18-7-9-21(26)23(28)13-18)11-3-5-24(30)19-4-2-10-29(15-19)14-17-6-8-20(25)22(27)12-17/h6-9,12-13,19,24H,2-5,10-11,14-16H2,1H3/q+1
InChIKeyVCNWWPPKTLBCIZ-UHFFFAOYSA-N
MW487.32 g/mol
LogP7.32
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine

1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine (PubChem CID 54599875) has the molecular formula C24H29Cl4N2+ and a molecular weight of 487.32 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine
PubChem CID54599875
Molecular FormulaC24H29Cl4N2+
Molecular Weight487.32 g/mol
Exact Mass485.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine
SMILESC[N+]1(Cc2ccc(Cl)c(Cl)c2)CCCC1C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C24H29Cl4N2/c1-30(16-18-7-9-21(26)23(28)13-18)11-3-5-24(30)19-4-2-10-29(15-19)14-17-6-8-20(25)22(27)12-17/h6-9,12-13,19,24H,2-5,10-11,14-16H2,1H3/q+1
InChIKeyVCNWWPPKTLBCIZ-UHFFFAOYSA-N
XLogP7.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine (CID 54599875) is 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine is C[N+]1(Cc2ccc(Cl)c(Cl)c2)CCCC1C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine?
The InChIKey is VCNWWPPKTLBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl4N2/c1-30(16-18-7-9-21(26)23(28)13-18)11-3-5-24(30)19-4-2-10-29(15-19)14-17-6-8-20(25)22(27)12-17/h6-9,12-13,19,24H,2-5,10-11,14-16H2,1H3/q+1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine?
1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine has a molecular weight of 487.32 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]piperidine is sourced from PubChem (CID 54599875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).