1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium

C24H24Cl4N2+2 — CID 3246015

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium
SMILESC[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H24Cl4N2/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/h2,4,6-10,12-13,15,24H,3,5,11,14,16H2,1H3/q+2/t24-,30+/m1/s1
InChIKeyKMLZVZXTJRRFSZ-HLADLETHSA-N
MW482.28 g/mol
LogP7.12
Rot. Bonds5

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

1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium (PubChem CID 3246015) has the molecular formula C24H24Cl4N2+2 and a molecular weight of 482.28 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium
PubChem CID3246015
Molecular FormulaC24H24Cl4N2+2
Molecular Weight482.28 g/mol
Exact Mass480.07
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium
SMILESC[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H24Cl4N2/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/h2,4,6-10,12-13,15,24H,3,5,11,14,16H2,1H3/q+2/t24-,30+/m1/s1
InChIKeyKMLZVZXTJRRFSZ-HLADLETHSA-N
XLogP7.12
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.28
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium (CID 3246015) is 1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium is C[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium?
The InChIKey is KMLZVZXTJRRFSZ-HLADLETHSA-N. The full InChI is InChI=1S/C24H24Cl4N2/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/h2,4,6-10,12-13,15,24H,3,5,11,14,16H2,1H3/q+2/t24-,30+/m1/s1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium?
1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium has a molecular weight of 482.28 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[(1S,2R)-1-[(3,4-dichlorophenyl)methyl]-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium is sourced from PubChem (CID 3246015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).