1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium

C40H87N6+5 — CID 159452188

IUPAC1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCC(C)C1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1C.CC[N+]1(C)CCC(C)C1.CCn1cc[n+](C)c1
InChIInChI=1S/2C9H20N.2C8H18N.C6H11N2/c1-4-7-10(3)8-5-6-9(10)2;1-4-6-10(3)7-5-9(2)8-10;1-4-9(3)6-5-8(2)7-9;1-3-6-9(2)7-4-5-8-9;1-3-8-5-4-7(2)6-8/h2*9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;3-8H2,1-2H3;4-6H,3H2,1-2H3/q5*+1
InChIKeyLTNCFMLLNDYGOC-UHFFFAOYSA-N
MW652.18 g/mol
LogP7.37
Rot. Bonds8

About 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium

1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium (PubChem CID 159452188) has the molecular formula C40H87N6+5 and a molecular weight of 652.18 g/mol. Its IUPAC name is 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium
PubChem CID159452188
Molecular FormulaC40H87N6+5
Molecular Weight652.18 g/mol
Exact Mass651.70
IUPAC Name1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCC(C)C1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1C.CC[N+]1(C)CCC(C)C1.CCn1cc[n+](C)c1
InChIInChI=1S/2C9H20N.2C8H18N.C6H11N2/c1-4-7-10(3)8-5-6-9(10)2;1-4-6-10(3)7-5-9(2)8-10;1-4-9(3)6-5-8(2)7-9;1-3-6-9(2)7-4-5-8-9;1-3-8-5-4-7(2)6-8/h2*9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;3-8H2,1-2H3;4-6H,3H2,1-2H3/q5*+1
InChIKeyLTNCFMLLNDYGOC-UHFFFAOYSA-N
XLogP7.37
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.18
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium?
The IUPAC name of 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium (CID 159452188) is 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium.
What is the SMILES notation for 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium?
The canonical SMILES for 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium is CCC[N+]1(C)CCC(C)C1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1C.CC[N+]1(C)CCC(C)C1.CCn1cc[n+](C)c1.
What is the InChIKey of 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium?
The InChIKey is LTNCFMLLNDYGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20N.2C8H18N.C6H11N2/c1-4-7-10(3)8-5-6-9(10)2;1-4-6-10(3)7-5-9(2)8-10;1-4-9(3)6-5-8(2)7-9;1-3-6-9(2)7-4-5-8-9;1-3-8-5-4-7(2)6-8/h2*9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;3-8H2,1-2H3;4-6H,3H2,1-2H3/q5*+1.
What are the key properties of 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium?
1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium has a molecular weight of 652.18 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-propylpyrrolidin-1-ium;1,3-dimethyl-1-propylpyrrolidin-1-ium;1-ethyl-1,3-dimethylpyrrolidin-1-ium;1-ethyl-3-methylimidazol-3-ium;1-methyl-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 159452188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).