3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium

C26H54N3+3 — CID 58611498

IUPAC3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium
SMILESCCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CC
InChIInChI=1S/C26H54N3/c1-9-21-15-27(3,4)17-23(21)11-13-25-19-29(7,8)20-26(25)14-12-24-18-28(5,6)16-22(24)10-2/h21-26H,9-20H2,1-8H3/q+3
InChIKeyRUOSSHNMVAIOCO-UHFFFAOYSA-N
MW408.74 g/mol
LogP4.33
Rot. Bonds8

About 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium

3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium (PubChem CID 58611498) has the molecular formula C26H54N3+3 and a molecular weight of 408.74 g/mol. Its IUPAC name is 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium
PubChem CID58611498
Molecular FormulaC26H54N3+3
Molecular Weight408.74 g/mol
Exact Mass408.43
IUPAC Name3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium
SMILESCCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CC
InChIInChI=1S/C26H54N3/c1-9-21-15-27(3,4)17-23(21)11-13-25-19-29(7,8)20-26(25)14-12-24-18-28(5,6)16-22(24)10-2/h21-26H,9-20H2,1-8H3/q+3
InChIKeyRUOSSHNMVAIOCO-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium with MolForge

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Related Compounds

carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium
CID 160624540
3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride
CID 162135828
3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3-ethyl-1,1,5-trimethylpiperidin-1-ium
CID 159989593
3-ethyl-1,1-dimethylazetidin-1-ium
CID 130263001
3,4-diethyl-1,1-dipropylpyrrolidin-1-ium
CID 20730088
2,3-diethyl-5-azoniaspiro[4.5]decane
CID 20676422
N-[4-amino-1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)hexan-2-yl]formamide
CID 118297970
trans-(1R,2R)-1,2-diethylcyclobutane
CID 59110889
3-ethyl-1,1,5-trimethylpiperidin-1-ium;methane
CID 159214437
2,3-diethyl-5-azoniaspiro[4.5]decan-8-ol
CID 20676421
5,6-diethylspiro[2.4]heptane
CID 177192839
1,2-diethyl-1-methylaziridin-1-ium
CID 91196823

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium?
The IUPAC name of 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium (CID 58611498) is 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium.
What is the SMILES notation for 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium?
The canonical SMILES for 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium is CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CC.
What is the InChIKey of 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium?
The InChIKey is RUOSSHNMVAIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N3/c1-9-21-15-27(3,4)17-23(21)11-13-25-19-29(7,8)20-26(25)14-12-24-18-28(5,6)16-22(24)10-2/h21-26H,9-20H2,1-8H3/q+3.
What are the key properties of 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium?
3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium has a molecular weight of 408.74 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium is sourced from PubChem (CID 58611498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).