1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol

C18H30NO2+ — CID 43842234

IUPAC1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)C[N+]1(Cc2ccccc2)CCCC1
InChIInChI=1S/C18H30NO2/c1-2-3-13-21-16-18(20)15-19(11-7-8-12-19)14-17-9-5-4-6-10-17/h4-6,9-10,18,20H,2-3,7-8,11-16H2,1H3/q+1
InChIKeySJFSIRFEENGDIG-UHFFFAOYSA-N
MW292.44 g/mol
LogP2.97
Rot. Bonds9

About 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol

1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol (PubChem CID 43842234) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol
PubChem CID43842234
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)C[N+]1(Cc2ccccc2)CCCC1
InChIInChI=1S/C18H30NO2/c1-2-3-13-21-16-18(20)15-19(11-7-8-12-19)14-17-9-5-4-6-10-17/h4-6,9-10,18,20H,2-3,7-8,11-16H2,1H3/q+1
InChIKeySJFSIRFEENGDIG-UHFFFAOYSA-N
XLogP2.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 70331967

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol?
The IUPAC name of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol (CID 43842234) is 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol.
What is the SMILES notation for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol?
The canonical SMILES for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol is CCCCOCC(O)C[N+]1(Cc2ccccc2)CCCC1.
What is the InChIKey of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol?
The InChIKey is SJFSIRFEENGDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO2/c1-2-3-13-21-16-18(20)15-19(11-7-8-12-19)14-17-9-5-4-6-10-17/h4-6,9-10,18,20H,2-3,7-8,11-16H2,1H3/q+1.
What are the key properties of 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol?
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol has a molecular weight of 292.44 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol is sourced from PubChem (CID 43842234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).