2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium

C22H22NO4+ — CID 19610797

IUPAC2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium
SMILESCOc1cc2ccc3c(cc4cc(OC)c(OC)cc4[n+]3C)c2cc1OC
InChIInChI=1S/C22H22NO4/c1-23-17-7-6-13-9-19(24-2)21(26-4)11-15(13)16(17)8-14-10-20(25-3)22(27-5)12-18(14)23/h6-12H,1-5H3/q+1
InChIKeyRHBSZYMVRWGQOM-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.01
Rot. Bonds4

About 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium

2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium (PubChem CID 19610797) has the molecular formula C22H22NO4+ and a molecular weight of 364.42 g/mol. Its IUPAC name is 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium.

Molecular Properties

Compound Name2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium
PubChem CID19610797
Molecular FormulaC22H22NO4+
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium
SMILESCOc1cc2ccc3c(cc4cc(OC)c(OC)cc4[n+]3C)c2cc1OC
InChIInChI=1S/C22H22NO4/c1-23-17-7-6-13-9-19(24-2)21(26-4)11-15(13)16(17)8-14-10-20(25-3)22(27-5)12-18(14)23/h6-12H,1-5H3/q+1
InChIKeyRHBSZYMVRWGQOM-UHFFFAOYSA-N
XLogP4.01
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 21155216
8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517
1-methylpiperazine;2,3,6,7-tetramethoxyphenanthrene
CID 174826855
8,9-dimethoxy-4H-benzo[f]quinolin-3-one
CID 160947802
5,6-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 12690611
2-chloro-6,7-dimethoxy-1-oxidoquinolin-1-ium
CID 151344596
6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium
CID 134125083
2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 21144558
9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide
CID 53343548
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 4501
tridecacyclo[24.20.2.02,25.04,45.07,44.09,42.010,39.012,37.015,36.017,34.018,31.020,29.023,28]octatetraconta-1(46),2(25),3,5,7,9,11,13,15,17,19,21,23,26,28,30,32,34,36,38,40,42,44,47-tetracosaene
CID 146014522
6,7-dimethoxy-1-methylisoquinoline
CID 20725

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium?
The IUPAC name of 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium (CID 19610797) is 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium.
What is the SMILES notation for 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium?
The canonical SMILES for 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium is COc1cc2ccc3c(cc4cc(OC)c(OC)cc4[n+]3C)c2cc1OC.
What is the InChIKey of 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium?
The InChIKey is RHBSZYMVRWGQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO4/c1-23-17-7-6-13-9-19(24-2)21(26-4)11-15(13)16(17)8-14-10-20(25-3)22(27-5)12-18(14)23/h6-12H,1-5H3/q+1.
What are the key properties of 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium?
2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium has a molecular weight of 364.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium is sourced from PubChem (CID 19610797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).