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

C30H32N+ — CID 140940594

IUPAC1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2-c2cc4ccccc4cc2C(C)(C)C3(C)C)c1
InChIInChI=1S/C30H32N/c1-19-14-15-31(7)26(16-19)27-20(2)12-13-24-28(27)23-17-21-10-8-9-11-22(21)18-25(23)30(5,6)29(24,3)4/h8-18H,1-7H3/q+1
InChIKeyZZXURAVYHNPGHF-UHFFFAOYSA-N
MW406.59 g/mol
LogP7.18
Rot. Bonds1

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

1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium (PubChem CID 140940594) has the molecular formula C30H32N+ and a molecular weight of 406.59 g/mol. Its IUPAC name is 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
PubChem CID140940594
Molecular FormulaC30H32N+
Molecular Weight406.59 g/mol
Exact Mass406.25
IUPAC Name1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2-c2cc4ccccc4cc2C(C)(C)C3(C)C)c1
InChIInChI=1S/C30H32N/c1-19-14-15-31(7)26(16-19)27-20(2)12-13-24-28(27)23-17-21-10-8-9-11-22(21)18-25(23)30(5,6)29(24,3)4/h8-18H,1-7H3/q+1
InChIKeyZZXURAVYHNPGHF-UHFFFAOYSA-N
XLogP7.18
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
CID 158405550
1,4-dimethyl-2-(3,11,11,12,12-pentamethylchrysen-2-yl)pyridin-1-ium
CID 140940633
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
1,5-dimethyl-2-(3,6,9,9-tetramethylfluoren-4-yl)pyridin-1-ium
CID 159213376
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
1,4-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822345
1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium
CID 140940563
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
2-(6-deuterio-3,9,9-trimethylfluoren-4-yl)-1-methylpyridin-1-ium
CID 162063362
2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 156661769
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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium (CID 140940594) is 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2-c2cc4ccccc4cc2C(C)(C)C3(C)C)c1.
What is the InChIKey of 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium?
The InChIKey is ZZXURAVYHNPGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N/c1-19-14-15-31(7)26(16-19)27-20(2)12-13-24-28(27)23-17-21-10-8-9-11-22(21)18-25(23)30(5,6)29(24,3)4/h8-18H,1-7H3/q+1.
What are the key properties of 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium?
1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium has a molecular weight of 406.59 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium is sourced from PubChem (CID 140940594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).