1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]

C21H26N+ — CID 153452426

IUPAC1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]
SMILESCc1ccccc1-c1ccc2c([n+]1C)C1(CCCCC1)CC2
InChIInChI=1S/C21H26N/c1-16-8-4-5-9-18(16)19-11-10-17-12-15-21(20(17)22(19)2)13-6-3-7-14-21/h4-5,8-11H,3,6-7,12-15H2,1-2H3/q+1
InChIKeyKSWSEUACTZDFCV-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.63
Rot. Bonds1

About 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]

1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane] (PubChem CID 153452426) has the molecular formula C21H26N+ and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane].

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]
PubChem CID153452426
Molecular FormulaC21H26N+
Molecular Weight292.45 g/mol
Exact Mass292.21
IUPAC Name1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]
SMILESCc1ccccc1-c1ccc2c([n+]1C)C1(CCCCC1)CC2
InChIInChI=1S/C21H26N/c1-16-8-4-5-9-18(16)19-11-10-17-12-15-21(20(17)22(19)2)13-6-3-7-14-21/h4-5,8-11H,3,6-7,12-15H2,1-2H3/q+1
InChIKeyKSWSEUACTZDFCV-UHFFFAOYSA-N
XLogP4.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]?
The IUPAC name of 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane] (CID 153452426) is 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane].
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane] is Cc1ccccc1-c1ccc2c([n+]1C)C1(CCCCC1)CC2.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]?
The InChIKey is KSWSEUACTZDFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N/c1-16-8-4-5-9-18(16)19-11-10-17-12-15-21(20(17)22(19)2)13-6-3-7-14-21/h4-5,8-11H,3,6-7,12-15H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane]?
1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane] has a molecular weight of 292.45 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)spiro[5,6-dihydrocyclopenta[b]pyridin-1-ium-7,1'-cyclohexane] is sourced from PubChem (CID 153452426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).