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

C19H40N2+2 — CID 90245498

IUPAC1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium
SMILESCC[N+]1(CCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C19H40N2/c1-7-20(12-16(3)17(4)13-20)10-9-11-21(8-2)14-18(5)19(6)15-21/h16-19H,7-15H2,1-6H3/q+2
InChIKeyUSCBFUFMPNLYHR-UHFFFAOYSA-N
MW296.54 g/mol
LogP3.62
Rot. Bonds6

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

1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium (PubChem CID 90245498) has the molecular formula C19H40N2+2 and a molecular weight of 296.54 g/mol. Its IUPAC name is 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium
PubChem CID90245498
Molecular FormulaC19H40N2+2
Molecular Weight296.54 g/mol
Exact Mass296.32
IUPAC Name1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium
SMILESCC[N+]1(CCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C19H40N2/c1-7-20(12-16(3)17(4)13-20)10-9-11-21(8-2)14-18(5)19(6)15-21/h16-19H,7-15H2,1-6H3/q+2
InChIKeyUSCBFUFMPNLYHR-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 53.62
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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Related Compounds

CID 15474178
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CID 153145182
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CID 162741789
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CID 169242290
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CID 2752220
CID 2752220
CID 18713592
CID 18713592
CID 19784804
CID 19784804
CID 20728507
CID 20728507
CID 21041944
CID 21041944
CID 22953054
CID 22953054
CID 57587498
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CID 57640173
CID 57640173

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium?
The IUPAC name of 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium (CID 90245498) is 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium.
What is the SMILES notation for 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium?
The canonical SMILES for 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium is CC[N+]1(CCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.
What is the InChIKey of 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium?
The InChIKey is USCBFUFMPNLYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2/c1-7-20(12-16(3)17(4)13-20)10-9-11-21(8-2)14-18(5)19(6)15-21/h16-19H,7-15H2,1-6H3/q+2.
What are the key properties of 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium?
1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium has a molecular weight of 296.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium is sourced from PubChem (CID 90245498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).