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

C29H22N3+ — CID 140861395

IUPAC21-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
SMILESCc1ccccc1-c1c2c(cc[n+]1C)C1c3cc4ccccc4cc3C2c2nccnc21
InChIInChI=1S/C29H22N3/c1-17-7-3-6-10-20(17)29-26-21(11-14-32(29)2)24-22-15-18-8-4-5-9-19(18)16-23(22)25(26)28-27(24)30-12-13-31-28/h3-16,24-25H,1-2H3/q+1
InChIKeyNGIRHLCQXRGAML-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.42
Rot. Bonds1

About 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

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 (PubChem CID 140861395) has the molecular formula C29H22N3+ and a molecular weight of 412.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-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
PubChem CID140861395
Molecular FormulaC29H22N3+
Molecular Weight412.52 g/mol
Exact Mass412.18
IUPAC Name21-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
SMILESCc1ccccc1-c1c2c(cc[n+]1C)C1c3cc4ccccc4cc3C2c2nccnc21
InChIInChI=1S/C29H22N3/c1-17-7-3-6-10-20(17)29-26-21(11-14-32(29)2)24-22-15-18-8-4-5-9-19(18)16-23(22)25(26)28-27(24)30-12-13-31-28/h3-16,24-25H,1-2H3/q+1
InChIKeyNGIRHLCQXRGAML-UHFFFAOYSA-N
XLogP5.42
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889698
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
14,17-dimethyl-15-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 140871342
7-methyl-8-(2-methylphenyl)-3-propan-2-yl-1,7-naphthyridin-7-ium
CID 123861351
2-methyl-1-(2-methylphenyl)-6-propan-2-yl-2,7-naphthyridin-2-ium
CID 123983574
2,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium
CID 123379683
5-methyl-4-(2-methylphenyl)-1a,7b-dihydro-1H-cyclopropa[f]isoquinolin-5-ium
CID 162269712
dimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane
CID 155638218
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1c2c(cc[n+]1C)C1c3cc4ccccc4cc3C2c2nccnc21.
What is the InChIKey of 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?
The InChIKey is NGIRHLCQXRGAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N3/c1-17-7-3-6-10-20(17)29-26-21(11-14-32(29)2)24-22-15-18-8-4-5-9-19(18)16-23(22)25(26)28-27(24)30-12-13-31-28/h3-16,24-25H,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 412.52 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140861395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).