1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium

C28H58N2+2 — CID 11373583

IUPAC1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium
SMILESCCCC[N+]1(CCCCCCCCCCCC[N+]2(CCCC)CCCC2)CCCC1
InChIInChI=1S/C28H58N2/c1-3-5-21-29(25-17-18-26-29)23-15-13-11-9-7-8-10-12-14-16-24-30(22-6-4-2)27-19-20-28-30/h3-28H2,1-2H3/q+2
InChIKeySUURYGHSCZUBDB-UHFFFAOYSA-N
MW422.79 g/mol
LogP7.71
Rot. Bonds19

About 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium

1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium (PubChem CID 11373583) has the molecular formula C28H58N2+2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium
PubChem CID11373583
Molecular FormulaC28H58N2+2
Molecular Weight422.79 g/mol
Exact Mass422.46
IUPAC Name1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium
SMILESCCCC[N+]1(CCCCCCCCCCCC[N+]2(CCCC)CCCC2)CCCC1
InChIInChI=1S/C28H58N2/c1-3-5-21-29(25-17-18-26-29)23-15-13-11-9-7-8-10-12-14-16-24-30(22-6-4-2)27-19-20-28-30/h3-28H2,1-2H3/q+2
InChIKeySUURYGHSCZUBDB-UHFFFAOYSA-N
XLogP7.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 57.71
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-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium?
The IUPAC name of 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium (CID 11373583) is 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium?
The canonical SMILES for 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium is CCCC[N+]1(CCCCCCCCCCCC[N+]2(CCCC)CCCC2)CCCC1.
What is the InChIKey of 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium?
The InChIKey is SUURYGHSCZUBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2/c1-3-5-21-29(25-17-18-26-29)23-15-13-11-9-7-8-10-12-14-16-24-30(22-6-4-2)27-19-20-28-30/h3-28H2,1-2H3/q+2.
What are the key properties of 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium?
1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium has a molecular weight of 422.79 g/mol, XLogP of 7.71, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium is sourced from PubChem (CID 11373583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).