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

C31H25N2+ — CID 165161283

IUPAC6-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
SMILES[2H]C([2H])([2H])c1cc(-c2cc3cc4c(cc3cc2C)c2cccc3c5ccccc5n4c32)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C31H25N2/c1-18-13-29(32(4)17-20(18)3)26-14-22-16-30-27(15-21(22)12-19(26)2)25-10-7-9-24-23-8-5-6-11-28(23)33(30)31(24)25/h5-17H,1-4H3/q+1/i1D3,3D3
InChIKeyBLKXNOLZRVJPOQ-WTJPRRJNSA-N
MW431.59 g/mol
LogP7.41
Rot. Bonds3

About 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

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 (PubChem CID 165161283) has the molecular formula C31H25N2+ and a molecular weight of 431.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID165161283
Molecular FormulaC31H25N2+
Molecular Weight431.59 g/mol
Exact Mass431.24
IUPAC Name6-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
SMILES[2H]C([2H])([2H])c1cc(-c2cc3cc4c(cc3cc2C)c2cccc3c5ccccc5n4c32)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C31H25N2/c1-18-13-29(32(4)17-20(18)3)26-14-22-16-30-27(15-21(22)12-19(26)2)25-10-7-9-24-23-8-5-6-11-28(23)33(30)31(24)25/h5-17H,1-4H3/q+1/i1D3,3D3
InChIKeyBLKXNOLZRVJPOQ-WTJPRRJNSA-N
XLogP7.41
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.59
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-azapentadecacyclo[32.28.1.02,29.04,27.06,25.07,12.013,18.019,24.030,63.035,62.037,60.039,58.040,45.046,51.052,57]trihexaconta-2(29),3,5,7,9,11,13,15,17,19,21,23,25,27,30(63),31,33,35(62),36,38,40,42,44,46,48,50,52,54,56,58,60-hentriacontaene
CID 170211005
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaene
CID 165161127
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
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
16-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 165383701
1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(10-methylnaphtho[2,1-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159852112
trimethyl-[1-methyl-6-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 172534984
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc(-c2cc3cc4c(cc3cc2C)c2cccc3c5ccccc5n4c32)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is BLKXNOLZRVJPOQ-WTJPRRJNSA-N. The full InChI is InChI=1S/C31H25N2/c1-18-13-29(32(4)17-20(18)3)26-14-22-16-30-27(15-21(22)12-19(26)2)25-10-7-9-24-23-8-5-6-11-28(23)33(30)31(24)25/h5-17H,1-4H3/q+1/i1D3,3D3.
What are the key properties of 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?
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 has a molecular weight of 431.59 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165161283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).