16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene

C30H23N2+ — CID 140861521

IUPAC16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
SMILESCc1ccccc1-c1c2c(nc[n+]1C)C1c3ccccc3C2c2cc3ccccc3cc21
InChIInChI=1S/C30H23N2/c1-18-9-3-6-12-21(18)30-28-26-22-13-7-8-14-23(22)27(29(28)31-17-32(30)2)25-16-20-11-5-4-10-19(20)15-24(25)26/h3-17,26-27H,1-2H3/q+1
InChIKeyORLFLALKJZUKJC-UHFFFAOYSA-N
MW411.53 g/mol
LogP6.02
Rot. Bonds1

About 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene

16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene (PubChem CID 140861521) has the molecular formula C30H23N2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene.

Molecular Properties

Compound Name16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
PubChem CID140861521
Molecular FormulaC30H23N2+
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Name16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
SMILESCc1ccccc1-c1c2c(nc[n+]1C)C1c3ccccc3C2c2cc3ccccc3cc21
InChIInChI=1S/C30H23N2/c1-18-9-3-6-12-21(18)30-28-26-22-13-7-8-14-23(22)27(29(28)31-17-32(30)2)25-16-20-11-5-4-10-19(20)15-24(25)26/h3-17,26-27H,1-2H3/q+1
InChIKeyORLFLALKJZUKJC-UHFFFAOYSA-N
XLogP6.02
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene with MolForge

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Related Compounds

21-methyl-20-(2-methylphenyl)-14,17-diaza-21-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13,15,17,19(24),20,22-undecaene
CID 140861395
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 123656345
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
CID 140881322
6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium
CID 155610288
2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
CID 157049855
3-methyl-2-(2-methylphenyl)quinazolin-3-ium
CID 123266247
4,5,11,12-tetramethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 4180281
tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
CID 23399582
1-methyl-6-(2-methylphenyl)-4-(4-methylphenyl)pyrimidin-1-ium
CID 159395086

Frequently Asked Questions

What is the IUPAC name of 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene?
The IUPAC name of 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene (CID 140861521) is 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene.
What is the SMILES notation for 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene?
The canonical SMILES for 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene is Cc1ccccc1-c1c2c(nc[n+]1C)C1c3ccccc3C2c2cc3ccccc3cc21.
What is the InChIKey of 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene?
The InChIKey is ORLFLALKJZUKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2/c1-18-9-3-6-12-21(18)30-28-26-22-13-7-8-14-23(22)27(29(28)31-17-32(30)2)25-16-20-11-5-4-10-19(20)15-24(25)26/h3-17,26-27H,1-2H3/q+1.
What are the key properties of 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene?
16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene has a molecular weight of 411.53 g/mol, XLogP of 6.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-17-(2-methylphenyl)-14-aza-16-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene is sourced from PubChem (CID 140861521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).