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

C28H58N2+2 — CID 21354879

IUPAC1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium
SMILESCCCCCCCCCC([N+]1(C)CC(CC)C(CC)C1)[N+]1(C)CC(CC)C(CC)C1
InChIInChI=1S/C28H58N2/c1-8-13-14-15-16-17-18-19-28(29(6)20-24(9-2)25(10-3)21-29)30(7)22-26(11-4)27(12-5)23-30/h24-28H,8-23H2,1-7H3/q+2
InChIKeyKSXGICYGSGIXHZ-UHFFFAOYSA-N
MW422.79 g/mol
LogP7.48
Rot. Bonds14

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

1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium (PubChem CID 21354879) has the molecular formula C28H58N2+2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium
PubChem CID21354879
Molecular FormulaC28H58N2+2
Molecular Weight422.79 g/mol
Exact Mass422.46
IUPAC Name1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium
SMILESCCCCCCCCCC([N+]1(C)CC(CC)C(CC)C1)[N+]1(C)CC(CC)C(CC)C1
InChIInChI=1S/C28H58N2/c1-8-13-14-15-16-17-18-19-28(29(6)20-24(9-2)25(10-3)21-29)30(7)22-26(11-4)27(12-5)23-30/h24-28H,8-23H2,1-7H3/q+2
InChIKeyKSXGICYGSGIXHZ-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 57.48
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-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium (CID 21354879) is 1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium is CCCCCCCCCC([N+]1(C)CC(CC)C(CC)C1)[N+]1(C)CC(CC)C(CC)C1.
What is the InChIKey of 1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium?
The InChIKey is KSXGICYGSGIXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2/c1-8-13-14-15-16-17-18-19-28(29(6)20-24(9-2)25(10-3)21-29)30(7)22-26(11-4)27(12-5)23-30/h24-28H,8-23H2,1-7H3/q+2.
What are the key properties of 1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium?
1-[1-(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 7.48, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethyl-1-methylpyrrolidin-1-ium-1-yl)decyl]-3,4-diethyl-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 21354879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).