1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium

C22H23N2+ — CID 159022015

IUPAC1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium
SMILESCc1ccc2c(c1)-c1cnc(-c3cc(C)cc(C)c3C)[n+](C)c1C2
InChIInChI=1S/C22H23N2/c1-13-6-7-17-11-21-20(19(17)9-13)12-23-22(24(21)5)18-10-14(2)8-15(3)16(18)4/h6-10,12H,11H2,1-5H3/q+1
InChIKeyQOEBWJFSADUJJP-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.38
Rot. Bonds1

About 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium

1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium (PubChem CID 159022015) has the molecular formula C22H23N2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium.

Molecular Properties

Compound Name1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium
PubChem CID159022015
Molecular FormulaC22H23N2+
Molecular Weight315.44 g/mol
Exact Mass315.19
IUPAC Name1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium
SMILESCc1ccc2c(c1)-c1cnc(-c3cc(C)cc(C)c3C)[n+](C)c1C2
InChIInChI=1S/C22H23N2/c1-13-6-7-17-11-21-20(19(17)9-13)12-23-22(24(21)5)18-10-14(2)8-15(3)16(18)4/h6-10,12H,11H2,1-5H3/q+1
InChIKeyQOEBWJFSADUJJP-UHFFFAOYSA-N
XLogP4.38
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.38
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

5-(2,5-dimethylphenyl)-6-methyl-4,12-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 160999273
1,3,6-trimethyl-9H-fluorene
CID 59560956
6,11-dimethyl-5-(2-methylphenyl)-4,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4,11-dimethyl-5-(2,3,5-trimethylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;6-methyl-5-(2-methylphenyl)-4,10-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;6-methyl-5-(2-methylphenyl)-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methyl-2-(2-methylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium;4-methyl-5-(2,3,5-trimethylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2,3,5-trimethylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2,3,5-trimethylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2,3,5-trimethylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 159604034
3,6-dimethyl-9H-indeno[2,1-c]pyridine
CID 118329788
3,4,8-trimethyl-5H-indeno[1,2-b]pyridine
CID 157341186
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
CID 169055457
7-methyl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 58892513
7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 159757647
6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene;6,8,16-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene;6,8,17-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaene;6,8,18-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 160811503
5-methyl-6-(2,3,5-trimethylphenyl)-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157214923
3,5-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-3-ium
CID 157469544
1,3,7-trimethyl-9H-fluorene
CID 59561098

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium?
The IUPAC name of 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium (CID 159022015) is 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium.
What is the SMILES notation for 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium?
The canonical SMILES for 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium is Cc1ccc2c(c1)-c1cnc(-c3cc(C)cc(C)c3C)[n+](C)c1C2.
What is the InChIKey of 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium?
The InChIKey is QOEBWJFSADUJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2/c1-13-6-7-17-11-21-20(19(17)9-13)12-23-22(24(21)5)18-10-14(2)8-15(3)16(18)4/h6-10,12H,11H2,1-5H3/q+1.
What are the key properties of 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium?
1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium has a molecular weight of 315.44 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2-(2,3,5-trimethylphenyl)-9H-indeno[2,1-d]pyrimidin-1-ium is sourced from PubChem (CID 159022015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).