9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene

C25H19N2+ — CID 177095609

IUPAC9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
SMILESCc1c(-c2cccc[n+]2C)cc2c3ccccc3n3c4ccccc4c1c23
InChIInChI=1S/C25H19N2/c1-16-19(21-11-7-8-14-26(21)2)15-20-17-9-3-5-12-22(17)27-23-13-6-4-10-18(23)24(16)25(20)27/h3-15H,1-2H3/q+1
InChIKeyFLUIVZWXWIPMOH-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.64
Rot. Bonds1

About 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene

9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene (PubChem CID 177095609) has the molecular formula C25H19N2+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene.

Molecular Properties

Compound Name9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
PubChem CID177095609
Molecular FormulaC25H19N2+
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC Name9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
SMILESCc1c(-c2cccc[n+]2C)cc2c3ccccc3n3c4ccccc4c1c23
InChIInChI=1S/C25H19N2/c1-16-19(21-11-7-8-14-26(21)2)15-20-17-9-3-5-12-22(17)27-23-13-6-4-10-18(23)24(16)25(20)27/h3-15H,1-2H3/q+1
InChIKeyFLUIVZWXWIPMOH-UHFFFAOYSA-N
XLogP5.64
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene with MolForge

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Related Compounds

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CID 165161298
1-methyl-2-(1-methyltriphenylen-2-yl)pyridin-1-ium
CID 159416367
1-methyl-2-(1-methyldibenzothiophen-2-yl)pyridin-1-ium
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6-methyl-5,7-bis(1-methylpyridin-1-ium-2-yl)indolo[2,3-b]carbazole
CID 177263990
11,20-diazatridecacyclo[25.21.1.14,11.02,19.05,10.012,17.020,49.021,26.028,47.029,34.035,40.041,46.018,50]pentaconta-1(49),2(19),3,5,7,9,12,14,16,18(50),21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene
CID 170211061
9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 58435130
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170235742
9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 58435122
4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 165161149
N-methyl-10-[2-(methylamino)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaen-9-amine
CID 145198826
3,25-dimethyl-14,36-diphenyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene
CID 162500997

Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The IUPAC name of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene (CID 177095609) is 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene.
What is the SMILES notation for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The canonical SMILES for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene is Cc1c(-c2cccc[n+]2C)cc2c3ccccc3n3c4ccccc4c1c23.
What is the InChIKey of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
The InChIKey is FLUIVZWXWIPMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2/c1-16-19(21-11-7-8-14-26(21)2)15-20-17-9-3-5-12-22(17)27-23-13-6-4-10-18(23)24(16)25(20)27/h3-15H,1-2H3/q+1.
What are the key properties of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene?
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene has a molecular weight of 347.44 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene is sourced from PubChem (CID 177095609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).