4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine

C15H25N4+ — CID 91197302

IUPAC4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine
SMILESCN1CCCC1C1=NC(C2=CCNCC2)=C[N+]1(C)C
InChIInChI=1S/C15H25N4/c1-18-10-4-5-14(18)15-17-13(11-19(15,2)3)12-6-8-16-9-7-12/h6,11,14,16H,4-5,7-10H2,1-3H3/q+1
InChIKeyQIGGOHHWWTZIAO-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.33
Rot. Bonds2

About 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine

4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 91197302) has the molecular formula C15H25N4+ and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine
PubChem CID91197302
Molecular FormulaC15H25N4+
Molecular Weight261.39 g/mol
Exact Mass261.21
IUPAC Name4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine
SMILESCN1CCCC1C1=NC(C2=CCNCC2)=C[N+]1(C)C
InChIInChI=1S/C15H25N4/c1-18-10-4-5-14(18)15-17-13(11-19(15,2)3)12-6-8-16-9-7-12/h6,11,14,16H,4-5,7-10H2,1-3H3/q+1
InChIKeyQIGGOHHWWTZIAO-UHFFFAOYSA-N
XLogP1.33
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,5E)-4-butylidene-5-propylidene-2-pyrrolidin-2-yl-1H-imidazole
CID 90719485
6-Methylidene-2-pyrrolidin-2-yl-1,5-dihydrobenzimidazole
CID 90745506
5-[2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1,2-dihydropyrazin-3-amine
CID 121358179
5-[2-[(3E,5Z)-octa-1,3,5-trien-3-yl]pyrrolidin-1-yl]-1,2-dihydropyrazin-3-amine
CID 121358181
N-cyclopentyl-1-(5,6-dihydro-1H-pyrrolo[2,3-b]azocin-4-yl)-N-methylpyrrolidin-3-amine
CID 123239628
1-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)-N-methylpyrrolidin-3-amine
CID 123677816
4-[(4E,5Z)-4-[amino-(methylideneamino)methylidene]-2-butyl-5-cyclohexa-2,4-dien-1-ylideneimidazol-1-yl]butan-1-amine
CID 126701293
2-(2,5-dimethylhexa-2,4-dien-3-yl)-6-propyl-5,6-dihydro-3H-imidazo[4,5-c]pyridine
CID 130216918
(1E,3Z,7Z)-7-(1-cyclopentyl-5-ethenyl-2-prop-1-en-2-yliminopyrrol-3-ylidene)-2-piperazin-1-ylhepta-1,3-dien-1-amine
CID 139516116
N'-methyl-N-(3-methylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboximidamide
CID 143939515
5-Methyl-2-pyrrolidin-2-yl-3,7-dihydrocyclohepta[d]imidazole
CID 144100236
Ethane;6-methyl-2-pyrrolidin-2-yl-3,8a-dihydrocyclohepta[d]imidazole
CID 144100259

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine (CID 91197302) is 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine is CN1CCCC1C1=NC(C2=CCNCC2)=C[N+]1(C)C.
What is the InChIKey of 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is QIGGOHHWWTZIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N4/c1-18-10-4-5-14(18)15-17-13(11-19(15,2)3)12-6-8-16-9-7-12/h6,11,14,16H,4-5,7-10H2,1-3H3/q+1.
What are the key properties of 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine?
4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 261.39 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-dimethyl-2-(1-methylpyrrolidin-2-yl)imidazol-1-ium-4-yl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 91197302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).