4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium

C28H22N2O2 — CID 158356041

IUPAC4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium
SMILESCc1c2ccccc2cc2ccc[n+]([O-])c12.Cc1cccc2cc3ccccc3[n+]([O-])c12
InChIInChI=1S/2C14H11NO/c1-10-5-4-7-12-9-11-6-2-3-8-13(11)15(16)14(10)12;1-10-13-7-3-2-5-11(13)9-12-6-4-8-15(16)14(10)12/h2*2-9H,1H3
InChIKeyGSWURCBMOZIKGK-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.87
Rot. Bonds

About 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium

4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium (PubChem CID 158356041) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium.

Molecular Properties

Compound Name4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium
PubChem CID158356041
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium
SMILESCc1c2ccccc2cc2ccc[n+]([O-])c12.Cc1cccc2cc3ccccc3[n+]([O-])c12
InChIInChI=1S/2C14H11NO/c1-10-5-4-7-12-9-11-6-2-3-8-13(11)15(16)14(10)12;1-10-13-7-3-2-5-11(13)9-12-6-4-8-15(16)14(10)12/h2*2-9H,1H3
InChIKeyGSWURCBMOZIKGK-UHFFFAOYSA-N
XLogP5.87
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;8-methyl-1-oxidoquinolin-1-ium
CID 91532902
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
9-methylanthracene;naphthalene
CID 142881908
lithium;hydride;9-methylanthracene
CID 174773747
ethane;9-methylanthracene;naphthalene
CID 161226057
bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate
CID 174558723
1-methylbenzo[a]quinolizin-5-ium
CID 14709339
1-oxido-8-(1-oxidoquinolin-1-ium-8-yl)quinolin-1-ium
CID 122391363
33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene
CID 153310612
anthracene;benzene;ethane;tris(9-methylanthracene);pyrene
CID 158651638
1-(1-methylnaphthalen-2-yl)quinolin-1-ium
CID 18615815
5,13-dimethylpentacene;ethane
CID 144696296

Frequently Asked Questions

What is the IUPAC name of 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium?
The IUPAC name of 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium (CID 158356041) is 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium.
What is the SMILES notation for 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium?
The canonical SMILES for 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium is Cc1c2ccccc2cc2ccc[n+]([O-])c12.Cc1cccc2cc3ccccc3[n+]([O-])c12.
What is the InChIKey of 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium?
The InChIKey is GSWURCBMOZIKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11NO/c1-10-5-4-7-12-9-11-6-2-3-8-13(11)15(16)14(10)12;1-10-13-7-3-2-5-11(13)9-12-6-4-8-15(16)14(10)12/h2*2-9H,1H3.
What are the key properties of 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium?
4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium has a molecular weight of 418.50 g/mol, XLogP of 5.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-10-oxidoacridin-10-ium;10-methyl-1-oxidobenzo[g]quinolin-1-ium is sourced from PubChem (CID 158356041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).