1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium

C22H22NO+ — CID 140839454

IUPAC1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium
SMILESCc1ccc2c(c1-c1cccc[n+]1C)Oc1ccccc1C2(C)C
InChIInChI=1S/C22H22NO/c1-15-12-13-17-21(20(15)18-10-7-8-14-23(18)4)24-19-11-6-5-9-16(19)22(17,2)3/h5-14H,1-4H3/q+1
InChIKeySXFHWBYHOSNBAF-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.92
Rot. Bonds1

About 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium

1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium (PubChem CID 140839454) has the molecular formula C22H22NO+ and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium
PubChem CID140839454
Molecular FormulaC22H22NO+
Molecular Weight316.42 g/mol
Exact Mass316.17
IUPAC Name1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium
SMILESCc1ccc2c(c1-c1cccc[n+]1C)Oc1ccccc1C2(C)C
InChIInChI=1S/C22H22NO/c1-15-12-13-17-21(20(15)18-10-7-8-14-23(18)4)24-19-11-6-5-9-16(19)22(17,2)3/h5-14H,1-4H3/q+1
InChIKeySXFHWBYHOSNBAF-UHFFFAOYSA-N
XLogP4.92
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(6-deuterio-3,9,9-trimethylfluoren-4-yl)-1-methylpyridin-1-ium
CID 162063362
1-methyl-2-(6,14,14-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)pyridin-1-ium
CID 155648798
2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051552
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-yl)pyridin-1-ium
CID 140899490
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
1-methyl-2-(2-methyldibenzo-p-dioxin-1-yl)pyrazin-1-ium
CID 140839672
1-methyl-2-(1,1,3,3,5-pentamethyl-2H-inden-4-yl)pyridin-1-ium
CID 177075093
1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
CID 140899480
1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium
CID 167317311
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
CID 140899479
CID 140899476
CID 140899476

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium (CID 140839454) is 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium is Cc1ccc2c(c1-c1cccc[n+]1C)Oc1ccccc1C2(C)C.
What is the InChIKey of 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium?
The InChIKey is SXFHWBYHOSNBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO/c1-15-12-13-17-21(20(15)18-10-7-8-14-23(18)4)24-19-11-6-5-9-16(19)22(17,2)3/h5-14H,1-4H3/q+1.
What are the key properties of 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium?
1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium has a molecular weight of 316.42 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium is sourced from PubChem (CID 140839454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).