1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium

C28H58N2+2 — CID 20583695

IUPAC1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium
SMILESCCC1C[N+](C)(CCCCCCCCCC[N+]2(C)CC(CC)C(CC)C2)CC1CC
InChIInChI=1S/C28H58N2/c1-7-25-21-29(5,22-26(25)8-2)19-17-15-13-11-12-14-16-18-20-30(6)23-27(9-3)28(10-4)24-30/h25-28H,7-24H2,1-6H3/q+2
InChIKeyFYOHBQMJVPBCAK-UHFFFAOYSA-N
MW422.79 g/mol
LogP7.13
Rot. Bonds15

About 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium

1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium (PubChem CID 20583695) has the molecular formula C28H58N2+2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium
PubChem CID20583695
Molecular FormulaC28H58N2+2
Molecular Weight422.79 g/mol
Exact Mass422.46
IUPAC Name1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium
SMILESCCC1C[N+](C)(CCCCCCCCCC[N+]2(C)CC(CC)C(CC)C2)CC1CC
InChIInChI=1S/C28H58N2/c1-7-25-21-29(5,22-26(25)8-2)19-17-15-13-11-12-14-16-18-20-30(6)23-27(9-3)28(10-4)24-30/h25-28H,7-24H2,1-6H3/q+2
InChIKeyFYOHBQMJVPBCAK-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium (CID 20583695) is 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium is CCC1C[N+](C)(CCCCCCCCCC[N+]2(C)CC(CC)C(CC)C2)CC1CC.
What is the InChIKey of 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium?
The InChIKey is FYOHBQMJVPBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2/c1-7-25-21-29(5,22-26(25)8-2)19-17-15-13-11-12-14-16-18-20-30(6)23-27(9-3)28(10-4)24-30/h25-28H,7-24H2,1-6H3/q+2.
What are the key properties of 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium?
1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium has a molecular weight of 422.79 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 20583695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).