12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene

C33H22N3+ — CID 165161298

IUPAC12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene
SMILESCc1cc2c3ccccc3n3c2c(c1-c1cccc[n+]1C)c1c3c2cccc3c4ccccc4n1c32
InChIInChI=1S/C33H22N3/c1-19-18-24-21-11-4-6-15-26(21)36-31(24)29(28(19)27-16-7-8-17-34(27)2)33-32(36)23-13-9-12-22-20-10-3-5-14-25(20)35(33)30(22)23/h3-18H,1-2H3/q+1
InChIKeyWMFUEJPTSQPWFX-UHFFFAOYSA-N
MW460.56 g/mol
LogP7.63
Rot. Bonds1

About 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene

12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene (PubChem CID 165161298) has the molecular formula C33H22N3+ and a molecular weight of 460.56 g/mol. Its IUPAC name is 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene.

Molecular Properties

Compound Name12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene
PubChem CID165161298
Molecular FormulaC33H22N3+
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene
SMILESCc1cc2c3ccccc3n3c2c(c1-c1cccc[n+]1C)c1c3c2cccc3c4ccccc4n1c32
InChIInChI=1S/C33H22N3/c1-19-18-24-21-11-4-6-15-26(21)36-31(24)29(28(19)27-16-7-8-17-34(27)2)33-32(36)23-13-9-12-22-20-10-3-5-14-25(20)35(33)30(22)23/h3-18H,1-2H3/q+1
InChIKeyWMFUEJPTSQPWFX-UHFFFAOYSA-N
XLogP7.63
TPSA12.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene with MolForge

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Related Compounds

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
1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
CID 148768297
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
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
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
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane
CID 163862004
3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene;methane
CID 163626425
6-methyl-7-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 165161283
5-methyl-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 59221908
2,6-dimethyl-1-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 154616082

Frequently Asked Questions

What is the IUPAC name of 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene?
The IUPAC name of 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene (CID 165161298) is 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene.
What is the SMILES notation for 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene?
The canonical SMILES for 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene is Cc1cc2c3ccccc3n3c2c(c1-c1cccc[n+]1C)c1c3c2cccc3c4ccccc4n1c32.
What is the InChIKey of 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene?
The InChIKey is WMFUEJPTSQPWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N3/c1-19-18-24-21-11-4-6-15-26(21)36-31(24)29(28(19)27-16-7-8-17-34(27)2)33-32(36)23-13-9-12-22-20-10-3-5-14-25(20)35(33)30(22)23/h3-18H,1-2H3/q+1.
What are the key properties of 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene?
12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene has a molecular weight of 460.56 g/mol, XLogP of 7.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-13-(1-methylpyridin-1-ium-2-yl)-3,16-diazaoctacyclo[14.10.1.13,10.02,15.04,9.017,22.023,27.014,28]octacosa-1(26),2(15),4,6,8,10(28),11,13,17,19,21,23(27),24-tridecaene is sourced from PubChem (CID 165161298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).