1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium

C21H22N2+2 — CID 20677988

IUPAC1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium
SMILESC[n+]1ccc(C2C(c3ccccc3)C2c2cc[n+](C)cc2)cc1
InChIInChI=1S/C21H22N2/c1-22-12-8-17(9-13-22)20-19(16-6-4-3-5-7-16)21(20)18-10-14-23(2)15-11-18/h3-15,19-21H,1-2H3/q+2
InChIKeyHMFJMTBCUGCVDQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.00
Rot. Bonds3

About 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium

1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium (PubChem CID 20677988) has the molecular formula C21H22N2+2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium
PubChem CID20677988
Molecular FormulaC21H22N2+2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium
SMILESC[n+]1ccc(C2C(c3ccccc3)C2c2cc[n+](C)cc2)cc1
InChIInChI=1S/C21H22N2/c1-22-12-8-17(9-13-22)20-19(16-6-4-3-5-7-16)21(20)18-10-14-23(2)15-11-18/h3-15,19-21H,1-2H3/q+2
InChIKeyHMFJMTBCUGCVDQ-UHFFFAOYSA-N
XLogP3.00
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.00
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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Related Compounds

2,3-diphenylcyclopropan-1-ol
CID 15400659
2-methyl-3-phenylcyclopropan-1-ol
CID 100919927
1-methyl-4-[5-methyl-4-(1-methylpyridin-1-ium-4-yl)cyclopent-2-en-1-yl]pyridin-1-ium
CID 90380782
N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
CID 177045461
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
methane;1-methyl-2-(2,3,4,5,6-pentakis-phenylcyclohexyl)benzene
CID 142322094
trans-(2S,3S)-N,N-dimethyl-2,3-diphenylcyclopropan-1-amine
CID 134994236
[(1S,3S)-2-bromo-3-phenylcyclopropyl]benzene
CID 135038673
6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 140892299
(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 135285970
(2R,3S,4S,5R)-2,3,4,5-tetraphenyloxolane
CID 102288914
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium (CID 20677988) is 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium is C[n+]1ccc(C2C(c3ccccc3)C2c2cc[n+](C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium?
The InChIKey is HMFJMTBCUGCVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c1-22-12-8-17(9-13-22)20-19(16-6-4-3-5-7-16)21(20)18-10-14-23(2)15-11-18/h3-15,19-21H,1-2H3/q+2.
What are the key properties of 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium?
1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium has a molecular weight of 302.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)-3-phenylcyclopropyl]pyridin-1-ium is sourced from PubChem (CID 20677988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).