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

C19H42N2O2 — CID 118511779

IUPAC1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
SMILESCC[N+]1(CCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-]
InChIInChI=1S/C19H40N2.2H2O/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;2*1H2/q+2;;/p-2
InChIKeyHFFFXWWSNGGPSN-UHFFFAOYSA-L
MW330.56 g/mol
LogP3.27
Rot. Bonds6

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

1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide (PubChem CID 118511779) has the molecular formula C19H42N2O2 and a molecular weight of 330.56 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 dihydroxide.

Molecular Properties

Compound Name1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
PubChem CID118511779
Molecular FormulaC19H42N2O2
Molecular Weight330.56 g/mol
Exact Mass330.32
IUPAC Name1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
SMILESCC[N+]1(CCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-]
InChIInChI=1S/C19H40N2.2H2O/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;2*1H2/q+2;;/p-2
InChIKeyHFFFXWWSNGGPSN-UHFFFAOYSA-L
XLogP3.27
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide?
The IUPAC name of 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide (CID 118511779) is 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide.
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 dihydroxide?
The canonical SMILES for 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide is CC[N+]1(CCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-].
What is the InChIKey of 1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide?
The InChIKey is HFFFXWWSNGGPSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H40N2.2H2O/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;2*1H2/q+2;;/p-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 dihydroxide?
1-ethyl-1-[3-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide has a molecular weight of 330.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 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 dihydroxide is sourced from PubChem (CID 118511779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).