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

C34H31N2+ — CID 165161127

IUPAC5-[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
SMILES[2H]C([2H])(c1cc[n+](C)c(-c2cc3c(ccc4c3c3cccc5c6ccccc6n4c53)cc2C)c1)C(C)(C)C
InChIInChI=1S/C34H31N2/c1-21-17-23-13-14-30-32(26-11-8-10-25-24-9-6-7-12-29(24)36(30)33(25)26)28(23)19-27(21)31-18-22(15-16-35(31)5)20-34(2,3)4/h6-19H,20H2,1-5H3/q+1/i20D2
InChIKeyJVZPIGDQNHPSKI-FCLBBQIASA-N
MW469.65 g/mol
LogP8.38
Rot. Bonds2

About 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

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 (PubChem CID 165161127) has the molecular formula C34H31N2+ and a molecular weight of 469.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID165161127
Molecular FormulaC34H31N2+
Molecular Weight469.65 g/mol
Exact Mass469.26
IUPAC Name5-[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
SMILES[2H]C([2H])(c1cc[n+](C)c(-c2cc3c(ccc4c3c3cccc5c6ccccc6n4c53)cc2C)c1)C(C)(C)C
InChIInChI=1S/C34H31N2/c1-21-17-23-13-14-30-32(26-11-8-10-25-24-9-6-7-12-29(24)36(30)33(25)26)28(23)19-27(21)31-18-22(15-16-35(31)5)20-34(2,3)4/h6-19H,20H2,1-5H3/q+1/i20D2
InChIKeyJVZPIGDQNHPSKI-FCLBBQIASA-N
XLogP8.38
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
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CID 158895463
5-(4-tert-butyl-2-pyridinyl)-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
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CID 147456602
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-6-methylindolo[2,3-b]indole
CID 158220147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(c1cc[n+](C)c(-c2cc3c(ccc4c3c3cccc5c6ccccc6n4c53)cc2C)c1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JVZPIGDQNHPSKI-FCLBBQIASA-N. The full InChI is InChI=1S/C34H31N2/c1-21-17-23-13-14-30-32(26-11-8-10-25-24-9-6-7-12-29(24)36(30)33(25)26)28(23)19-27(21)31-18-22(15-16-35(31)5)20-34(2,3)4/h6-19H,20H2,1-5H3/q+1/i20D2.
What are the key properties of 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?
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 has a molecular weight of 469.65 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165161127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).