10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene

C43H32N3+ — CID 168811504

IUPAC10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene
SMILESCc1cccc2c3c(n(-c4cccc[n+]4C)c12)C1c2ccccc2-c2ccccc2-c2cccc4c5ccccc5n(c24)C1C=C3
InChIInChI=1S/C43H32N3/c1-27-13-11-19-35-36-24-25-38-40(43(36)46(41(27)35)39-23-9-10-26-44(39)2)32-18-6-5-15-29(32)28-14-3-4-16-30(28)33-20-12-21-34-31-17-7-8-22-37(31)45(38)42(33)34/h3-26,38,40H,1-2H3/q+1
InChIKeyGAOSYBJDFWYALT-UHFFFAOYSA-N
MW590.75 g/mol
LogP9.92
Rot. Bonds1

About 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene

10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene (PubChem CID 168811504) has the molecular formula C43H32N3+ and a molecular weight of 590.75 g/mol. Its IUPAC name is 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene.

Molecular Properties

Compound Name10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene
PubChem CID168811504
Molecular FormulaC43H32N3+
Molecular Weight590.75 g/mol
Exact Mass590.26
IUPAC Name10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene
SMILESCc1cccc2c3c(n(-c4cccc[n+]4C)c12)C1c2ccccc2-c2ccccc2-c2cccc4c5ccccc5n(c24)C1C=C3
InChIInChI=1S/C43H32N3/c1-27-13-11-19-35-36-24-25-38-40(43(36)46(41(27)35)39-23-9-10-26-44(39)2)32-18-6-5-15-29(32)28-14-3-4-16-30(28)33-20-12-21-34-31-17-7-8-22-37(31)45(38)42(33)34/h3-26,38,40H,1-2H3/q+1
InChIKeyGAOSYBJDFWYALT-UHFFFAOYSA-N
XLogP9.92
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene with MolForge

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Related Compounds

6-methyl-4-(1-methylpyridin-1-ium-2-yl)-1,4-diazanonacyclo[25.10.1.02,14.03,11.05,10.015,20.021,26.031,38.032,37]octatriaconta-3(11),5,7,9,12,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene
CID 168811558
1-methyl-2-(1-methylcarbazol-9-yl)-9-(1-methylpyridin-1-ium-2-yl)pyrido[2,3-b]indol-1-ium
CID 177263811
9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole
CID 160817149
4-methyl-5-(1-methylcarbazol-9-yl)-4-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 176845178
6-methyl-5,7-bis(1-methylpyridin-1-ium-2-yl)indolo[2,3-b]carbazole
CID 177263990
1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
CID 140705700
1,3-dimethyl-9-(1-methylpyridin-1-ium-2-yl)carbazol-2-ol
CID 158408043
11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene
CID 176845147
3-ethenyl-1-(1-methylpyridin-1-ium-2-yl)-2-prop-1-en-2-ylindole
CID 162103851
1-methyl-9-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]carbazole
CID 155616142
9-[4,6-bis(1-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-methylcarbazole
CID 23399530
1-methyl-9-[2-(1-methylcarbazol-9-yl)-4-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 158794342

Frequently Asked Questions

What is the IUPAC name of 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene?
The IUPAC name of 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene (CID 168811504) is 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene.
What is the SMILES notation for 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene?
The canonical SMILES for 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene is Cc1cccc2c3c(n(-c4cccc[n+]4C)c12)C1c2ccccc2-c2ccccc2-c2cccc4c5ccccc5n(c24)C1C=C3.
What is the InChIKey of 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene?
The InChIKey is GAOSYBJDFWYALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N3/c1-27-13-11-19-35-36-24-25-38-40(43(36)46(41(27)35)39-23-9-10-26-44(39)2)32-18-6-5-15-29(32)28-14-3-4-16-30(28)33-20-12-21-34-31-17-7-8-22-37(31)45(38)42(33)34/h3-26,38,40H,1-2H3/q+1.
What are the key properties of 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene?
10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene has a molecular weight of 590.75 g/mol, XLogP of 9.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-12-(1-methylpyridin-1-ium-2-yl)-1,12-diazanonacyclo[25.10.1.02,14.05,13.06,11.015,20.021,26.031,38.032,37]octatriaconta-3,5(13),6,8,10,15,17,19,21,23,25,27,29,31(38),32,34,36-heptadecaene is sourced from PubChem (CID 168811504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).