1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium

C30H32N+ — CID 140940624

IUPAC1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cc3c(cc2C)C(C)(C)C(C)(C)c2c-3ccc3ccccc23)[n+](C)c1
InChIInChI=1S/C30H32N/c1-19-12-15-27(31(7)18-19)24-17-25-23-14-13-21-10-8-9-11-22(21)28(23)30(5,6)29(3,4)26(25)16-20(24)2/h8-18H,1-7H3/q+1/i1D3
InChIKeySYSZDUQFYZRBAS-FIBGUPNXSA-N
MW409.61 g/mol
LogP7.18
Rot. Bonds2

About 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140940624) has the molecular formula C30H32N+ and a molecular weight of 409.61 g/mol. Its IUPAC name is 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID140940624
Molecular FormulaC30H32N+
Molecular Weight409.61 g/mol
Exact Mass409.27
IUPAC Name1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cc3c(cc2C)C(C)(C)C(C)(C)c2c-3ccc3ccccc23)[n+](C)c1
InChIInChI=1S/C30H32N/c1-19-12-15-27(31(7)18-19)24-17-25-23-14-13-21-10-8-9-11-22(21)28(23)30(5,6)29(3,4)26(25)16-20(24)2/h8-18H,1-7H3/q+1/i1D3
InChIKeySYSZDUQFYZRBAS-FIBGUPNXSA-N
XLogP7.18
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-2-(3,11,11,12,12-pentamethylchrysen-2-yl)pyridin-1-ium
CID 140940633
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium
CID 140940563
1-methyl-2-(3,5,5,6,6-pentamethyl-8-phenyl-7H-naphthalen-7-id-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;yttrium
CID 140940687
1,5-dimethyl-2-(3-methyl-5,6-dihydrobenzo[a]anthracen-4-yl)pyridin-1-ium;1,5-dimethyl-2-(3-methyl-5,6-dihydrobenzo[c]phenanthren-4-yl)pyridin-1-ium;1,5-dimethyl-2-(2-methyl-11,12-dihydrochrysen-1-yl)pyridin-1-ium;1,5-dimethyl-2-(3,5,5,6,6-pentamethylbenzo[a]anthracen-2-yl)pyridin-1-ium;1,5-dimethyl-2-(3,5,5,6,6-pentamethylbenzo[a]anthracen-4-yl)pyridin-1-ium;1,5-dimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium;1,5-dimethyl-2-(2,11,11,12,12-pentamethylchrysen-1-yl)pyridin-1-ium;1,5-dimethyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)pyridin-1-ium;1-methyl-2-(1,5,5,6,6-pentamethylbenzo[a]anthracen-2-yl)pyridin-1-ium
CID 162222794
1-methyl-2-(2,9,9,10,10-pentamethyl-6-phenyl-7H-phenanthren-7-id-1-yl)-5-(trideuteriomethyl)pyridin-1-ium;yttrium
CID 140940716
2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium
CID 177075003
2-[5-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166503326
1-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-2-methylpyrazol-2-ium
CID 158426429
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943
1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161114875
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 140940624) is 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2cc3c(cc2C)C(C)(C)C(C)(C)c2c-3ccc3ccccc23)[n+](C)c1.
What is the InChIKey of 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is SYSZDUQFYZRBAS-FIBGUPNXSA-N. The full InChI is InChI=1S/C30H32N/c1-19-12-15-27(31(7)18-19)24-17-25-23-14-13-21-10-8-9-11-22(21)28(23)30(5,6)29(3,4)26(25)16-20(24)2/h8-18H,1-7H3/q+1/i1D3.
What are the key properties of 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 409.61 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140940624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).