1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol

C19H40N2O+2 — CID 118511781

IUPAC1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol
SMILESCC[N+]1(CCC(O)[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C19H40N2O/c1-7-20(11-15(3)16(4)12-20)10-9-19(22)21(8-2)13-17(5)18(6)14-21/h15-19,22H,7-14H2,1-6H3/q+2
InChIKeyWCTMUTAUUNYSTG-UHFFFAOYSA-N
MW312.54 g/mol
LogP2.94
Rot. Bonds6

About 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol

1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol (PubChem CID 118511781) has the molecular formula C19H40N2O+2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol.

Molecular Properties

Compound Name1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol
PubChem CID118511781
Molecular FormulaC19H40N2O+2
Molecular Weight312.54 g/mol
Exact Mass312.31
IUPAC Name1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol
SMILESCC[N+]1(CCC(O)[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C19H40N2O/c1-7-20(11-15(3)16(4)12-20)10-9-19(22)21(8-2)13-17(5)18(6)14-21/h15-19,22H,7-14H2,1-6H3/q+2
InChIKeyWCTMUTAUUNYSTG-UHFFFAOYSA-N
XLogP2.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol?
The IUPAC name of 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol (CID 118511781) is 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol.
What is the SMILES notation for 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol?
The canonical SMILES for 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol is CC[N+]1(CCC(O)[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.
What is the InChIKey of 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol?
The InChIKey is WCTMUTAUUNYSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2O/c1-7-20(11-15(3)16(4)12-20)10-9-19(22)21(8-2)13-17(5)18(6)14-21/h15-19,22H,7-14H2,1-6H3/q+2.
What are the key properties of 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol?
1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol has a molecular weight of 312.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)propan-1-ol is sourced from PubChem (CID 118511781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).