4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium

C109H122N4+4 — CID 160965315

IUPAC4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C1([2H])CC2(CCCC2)Cc2ccc(-c3cc[n+](C)c(-c4ccccc4C)c3)cc21.[2H]C1([2H])CC2(CCCCC2)Cc2ccc(-c3cc[n+](C)c(-c4ccccc4C)c3)cc21.[2H]C1([2H])c2cc(-c3cc(-c4ccccc4C)[n+](C)cc3C)ccc2CC12CCCC2.[2H]C1([2H])c2cc(-c3cc[n+](C)c(-c4ccccc4C)c3)ccc2CC12CCCCC2
InChIInChI=1S/C28H32N.3C27H30N/c1-21-8-4-5-9-26(21)27-19-24(13-17-29(27)2)22-10-11-25-20-28(14-6-3-7-15-28)16-12-23(25)18-22;1-19-8-4-5-9-24(19)26-15-25(20(2)18-28(26)3)21-10-11-22-16-27(12-6-7-13-27)17-23(22)14-21;1-20-8-4-5-9-25(20)26-17-22(12-15-28(26)2)21-10-11-23-18-27(19-24(23)16-21)13-6-3-7-14-27;1-20-7-3-4-8-25(20)26-18-23(12-16-28(26)2)21-9-10-24-19-27(13-5-6-14-27)15-11-22(24)17-21/h4-5,8-11,13,17-19H,3,6-7,12,14-16,20H2,1-2H3;4-5,8-11,14-15,18H,6-7,12-13,16-17H2,1-3H3;4-5,8-12,15-17H,3,6-7,13-14,18-19H2,1-2H3;3-4,7-10,12,16-18H,5-6,11,13-15,19H2,1-2H3/q4*+1/i12D2;17D2;19D2;11D2
InChIKeyVEVLEIIEBFAJAL-QRILXCEASA-N
MW1496.25 g/mol
LogP25.12
Rot. Bonds8

About 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium

4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 160965315) has the molecular formula C109H122N4+4 and a molecular weight of 1496.25 g/mol. Its IUPAC name is 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID160965315
Molecular FormulaC109H122N4+4
Molecular Weight1496.25 g/mol
Exact Mass1495.01
IUPAC Name4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C1([2H])CC2(CCCC2)Cc2ccc(-c3cc[n+](C)c(-c4ccccc4C)c3)cc21.[2H]C1([2H])CC2(CCCCC2)Cc2ccc(-c3cc[n+](C)c(-c4ccccc4C)c3)cc21.[2H]C1([2H])c2cc(-c3cc(-c4ccccc4C)[n+](C)cc3C)ccc2CC12CCCC2.[2H]C1([2H])c2cc(-c3cc[n+](C)c(-c4ccccc4C)c3)ccc2CC12CCCCC2
InChIInChI=1S/C28H32N.3C27H30N/c1-21-8-4-5-9-26(21)27-19-24(13-17-29(27)2)22-10-11-25-20-28(14-6-3-7-15-28)16-12-23(25)18-22;1-19-8-4-5-9-24(19)26-15-25(20(2)18-28(26)3)21-10-11-22-16-27(12-6-7-13-27)17-23(22)14-21;1-20-8-4-5-9-25(20)26-17-22(12-15-28(26)2)21-10-11-23-18-27(19-24(23)16-21)13-6-3-7-14-27;1-20-7-3-4-8-25(20)26-18-23(12-16-28(26)2)21-9-10-24-19-27(13-5-6-14-27)15-11-22(24)17-21/h4-5,8-11,13,17-19H,3,6-7,12,14-16,20H2,1-2H3;4-5,8-11,14-15,18H,6-7,12-13,16-17H2,1-3H3;4-5,8-12,15-17H,3,6-7,13-14,18-19H2,1-2H3;3-4,7-10,12,16-18H,5-6,11,13-15,19H2,1-2H3/q4*+1/i12D2;17D2;19D2;11D2
InChIKeyVEVLEIIEBFAJAL-QRILXCEASA-N
XLogP25.12
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001496.25
LogP ≤ 525.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium (CID 160965315) is 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C1([2H])CC2(CCCC2)Cc2ccc(-c3cc[n+](C)c(-c4ccccc4C)c3)cc21.[2H]C1([2H])CC2(CCCCC2)Cc2ccc(-c3cc[n+](C)c(-c4ccccc4C)c3)cc21.[2H]C1([2H])c2cc(-c3cc(-c4ccccc4C)[n+](C)cc3C)ccc2CC12CCCC2.[2H]C1([2H])c2cc(-c3cc[n+](C)c(-c4ccccc4C)c3)ccc2CC12CCCCC2.
What is the InChIKey of 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is VEVLEIIEBFAJAL-QRILXCEASA-N. The full InChI is InChI=1S/C28H32N.3C27H30N/c1-21-8-4-5-9-26(21)27-19-24(13-17-29(27)2)22-10-11-25-20-28(14-6-3-7-15-28)16-12-23(25)18-22;1-19-8-4-5-9-24(19)26-15-25(20(2)18-28(26)3)21-10-11-22-16-27(12-6-7-13-27)17-23(22)14-21;1-20-8-4-5-9-25(20)26-17-22(12-15-28(26)2)21-10-11-23-18-27(19-24(23)16-21)13-6-3-7-14-27;1-20-7-3-4-8-25(20)26-18-23(12-16-28(26)2)21-9-10-24-19-27(13-5-6-14-27)15-11-22(24)17-21/h4-5,8-11,13,17-19H,3,6-7,12,14-16,20H2,1-2H3;4-5,8-11,14-15,18H,6-7,12-13,16-17H2,1-3H3;4-5,8-12,15-17H,3,6-7,13-14,18-19H2,1-2H3;3-4,7-10,12,16-18H,5-6,11,13-15,19H2,1-2H3/q4*+1/i12D2;17D2;19D2;11D2.
What are the key properties of 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium?
4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1496.25 g/mol, XLogP of 25.12, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 160965315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).