1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium

C24H50N3+3 — CID 156673508

IUPAC1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium
SMILESCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1C
InChIInChI=1S/C24H50N3/c1-19-13-25(3,4)15-21(19)9-11-23-17-27(7,8)18-24(23)12-10-22-16-26(5,6)14-20(22)2/h19-24H,9-18H2,1-8H3/q+3
InChIKeyABDPKMOAOPFSTN-UHFFFAOYSA-N
MW380.69 g/mol
LogP3.55
Rot. Bonds6

About 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium

1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium (PubChem CID 156673508) has the molecular formula C24H50N3+3 and a molecular weight of 380.69 g/mol. Its IUPAC name is 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium
PubChem CID156673508
Molecular FormulaC24H50N3+3
Molecular Weight380.69 g/mol
Exact Mass380.40
IUPAC Name1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium
SMILESCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1C
InChIInChI=1S/C24H50N3/c1-19-13-25(3,4)15-21(19)9-11-23-17-27(7,8)18-24(23)12-10-22-16-26(5,6)14-20(22)2/h19-24H,9-18H2,1-8H3/q+3
InChIKeyABDPKMOAOPFSTN-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium?
The IUPAC name of 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium (CID 156673508) is 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium is CC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1C.
What is the InChIKey of 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium?
The InChIKey is ABDPKMOAOPFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N3/c1-19-13-25(3,4)15-21(19)9-11-23-17-27(7,8)18-24(23)12-10-22-16-26(5,6)14-20(22)2/h19-24H,9-18H2,1-8H3/q+3.
What are the key properties of 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium?
1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium has a molecular weight of 380.69 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 156673508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).