5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium

C35H40N+ — CID 158405550

IUPAC5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
SMILES[2H]C1(c2c[n+](C)c(-c3c(C)ccc4c3-c3cc5ccccc5cc3C(C)(C)C4(C)C)cc2C)CCCC1
InChIInChI=1S/C35H40N/c1-22-16-17-29-33(32(22)31-18-23(2)28(21-36(31)7)24-12-8-9-13-24)27-19-25-14-10-11-15-26(25)20-30(27)35(5,6)34(29,3)4/h10-11,14-21,24H,8-9,12-13H2,1-7H3/q+1/i24D
InChIKeyGDEZEBRPHJBBQB-CORJAIEOSA-N
MW475.72 g/mol
LogP8.84
Rot. Bonds2

About 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium

5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium (PubChem CID 158405550) has the molecular formula C35H40N+ and a molecular weight of 475.72 g/mol. Its IUPAC name is 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
PubChem CID158405550
Molecular FormulaC35H40N+
Molecular Weight475.72 g/mol
Exact Mass475.32
IUPAC Name5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
SMILES[2H]C1(c2c[n+](C)c(-c3c(C)ccc4c3-c3cc5ccccc5cc3C(C)(C)C4(C)C)cc2C)CCCC1
InChIInChI=1S/C35H40N/c1-22-16-17-29-33(32(22)31-18-23(2)28(21-36(31)7)24-12-8-9-13-24)27-19-25-14-10-11-15-26(25)20-30(27)35(5,6)34(29,3)4/h10-11,14-21,24H,8-9,12-13H2,1-7H3/q+1/i24D
InChIKeyGDEZEBRPHJBBQB-CORJAIEOSA-N
XLogP8.84
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 58.84
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-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
CID 140940594
1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium
CID 140940563
1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161114875
5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium
CID 140830158
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium
CID 157351072
5-(1-deuteriocyclohexyl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830101
2-[2-(1-deuteriocyclopentyl)-6-methylphenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140881400
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 161398966
5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 167365566
5-cyclohexyl-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 158316417

Frequently Asked Questions

What is the IUPAC name of 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium?
The IUPAC name of 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium (CID 158405550) is 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium.
What is the SMILES notation for 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium?
The canonical SMILES for 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium is [2H]C1(c2c[n+](C)c(-c3c(C)ccc4c3-c3cc5ccccc5cc3C(C)(C)C4(C)C)cc2C)CCCC1.
What is the InChIKey of 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium?
The InChIKey is GDEZEBRPHJBBQB-CORJAIEOSA-N. The full InChI is InChI=1S/C35H40N/c1-22-16-17-29-33(32(22)31-18-23(2)28(21-36(31)7)24-12-8-9-13-24)27-19-25-14-10-11-15-26(25)20-30(27)35(5,6)34(29,3)4/h10-11,14-21,24H,8-9,12-13H2,1-7H3/q+1/i24D.
What are the key properties of 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium?
5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium has a molecular weight of 475.72 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium is sourced from PubChem (CID 158405550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).