1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium

C22H46N2+2 — CID 71271959

IUPAC1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium
SMILESCC(C)CC[N+]1(CCCC[N+]2(CCC(C)C)CCCC2)CCCC1
InChIInChI=1S/C22H46N2/c1-21(2)11-19-23(13-5-6-14-23)17-9-10-18-24(15-7-8-16-24)20-12-22(3)4/h21-22H,5-20H2,1-4H3/q+2
InChIKeyPJAWQWWUROBBFE-UHFFFAOYSA-N
MW338.62 g/mol
LogP5.08
Rot. Bonds11

About 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium

1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium (PubChem CID 71271959) has the molecular formula C22H46N2+2 and a molecular weight of 338.62 g/mol. Its IUPAC name is 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium
PubChem CID71271959
Molecular FormulaC22H46N2+2
Molecular Weight338.62 g/mol
Exact Mass338.37
IUPAC Name1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium
SMILESCC(C)CC[N+]1(CCCC[N+]2(CCC(C)C)CCCC2)CCCC1
InChIInChI=1S/C22H46N2/c1-21(2)11-19-23(13-5-6-14-23)17-9-10-18-24(15-7-8-16-24)20-12-22(3)4/h21-22H,5-20H2,1-4H3/q+2
InChIKeyPJAWQWWUROBBFE-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 55.08
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-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium?
The IUPAC name of 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium (CID 71271959) is 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium?
The canonical SMILES for 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium is CC(C)CC[N+]1(CCCC[N+]2(CCC(C)C)CCCC2)CCCC1.
What is the InChIKey of 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium?
The InChIKey is PJAWQWWUROBBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2/c1-21(2)11-19-23(13-5-6-14-23)17-9-10-18-24(15-7-8-16-24)20-12-22(3)4/h21-22H,5-20H2,1-4H3/q+2.
What are the key properties of 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium?
1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium has a molecular weight of 338.62 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-1-[4-[1-(3-methylbutyl)pyrrolidin-1-ium-1-yl]butyl]pyrrolidin-1-ium is sourced from PubChem (CID 71271959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).