1-benzyl-1-cyclohexylpyrrolidin-1-ium

C17H26N+ — CID 22995134

IUPAC1-benzyl-1-cyclohexylpyrrolidin-1-ium
SMILESc1ccc(C[N+]2(C3CCCCC3)CCCC2)cc1
InChIInChI=1S/C17H26N/c1-3-9-16(10-4-1)15-18(13-7-8-14-18)17-11-5-2-6-12-17/h1,3-4,9-10,17H,2,5-8,11-15H2/q+1
InChIKeyTTXAOCSHBDYJQO-UHFFFAOYSA-N
MW244.40 g/mol
LogP4.13
Rot. Bonds3

About 1-benzyl-1-cyclohexylpyrrolidin-1-ium

1-benzyl-1-cyclohexylpyrrolidin-1-ium (PubChem CID 22995134) has the molecular formula C17H26N+ and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-benzyl-1-cyclohexylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-cyclohexylpyrrolidin-1-ium
PubChem CID22995134
Molecular FormulaC17H26N+
Molecular Weight244.40 g/mol
Exact Mass244.21
IUPAC Name1-benzyl-1-cyclohexylpyrrolidin-1-ium
SMILESc1ccc(C[N+]2(C3CCCCC3)CCCC2)cc1
InChIInChI=1S/C17H26N/c1-3-9-16(10-4-1)15-18(13-7-8-14-18)17-11-5-2-6-12-17/h1,3-4,9-10,17H,2,5-8,11-15H2/q+1
InChIKeyTTXAOCSHBDYJQO-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibenzylazepan-1-ium
CID 21458884
(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide
CID 71299513
[(2R,3aR)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 7097108
[(2S,3aR)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 14198425
[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 42544665
1-benzyl-4-thia-1-azoniabicyclo[4.1.0]heptane
CID 10444386
(2S,3aS,8S)-8-benzyl-2-(2-methylpropoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium
CID 129460558
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
(1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
CID 124924050
1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
CID 5105994
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride
CID 18527741

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-cyclohexylpyrrolidin-1-ium?
The IUPAC name of 1-benzyl-1-cyclohexylpyrrolidin-1-ium (CID 22995134) is 1-benzyl-1-cyclohexylpyrrolidin-1-ium.
What is the SMILES notation for 1-benzyl-1-cyclohexylpyrrolidin-1-ium?
The canonical SMILES for 1-benzyl-1-cyclohexylpyrrolidin-1-ium is c1ccc(C[N+]2(C3CCCCC3)CCCC2)cc1.
What is the InChIKey of 1-benzyl-1-cyclohexylpyrrolidin-1-ium?
The InChIKey is TTXAOCSHBDYJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N/c1-3-9-16(10-4-1)15-18(13-7-8-14-18)17-11-5-2-6-12-17/h1,3-4,9-10,17H,2,5-8,11-15H2/q+1.
What are the key properties of 1-benzyl-1-cyclohexylpyrrolidin-1-ium?
1-benzyl-1-cyclohexylpyrrolidin-1-ium has a molecular weight of 244.40 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-cyclohexylpyrrolidin-1-ium is sourced from PubChem (CID 22995134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).