2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride

C22H24ClNO4 — CID 3079354

IUPAC2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride
SMILESCOc1cc2c(cc1OC)C(C)c1c-2[n+](C)cc2cc(OC)c(OC)cc12.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-12-14-8-18(25-4)20(27-6)10-16(14)22-21(12)15-9-19(26-5)17(24-3)7-13(15)11-23(22)2;/h7-12H,1-6H3;1H/q+1;/p-1
InChIKeyCFYGXVNIGPVKIT-UHFFFAOYSA-M
MW401.89 g/mol
LogP0.83
Rot. Bonds4

About 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride

2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride (PubChem CID 3079354) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride.

Molecular Properties

Compound Name2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride
PubChem CID3079354
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride
SMILESCOc1cc2c(cc1OC)C(C)c1c-2[n+](C)cc2cc(OC)c(OC)cc12.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-12-14-8-18(25-4)20(27-6)10-16(14)22-21(12)15-9-19(26-5)17(24-3)7-13(15)11-23(22)2;/h7-12H,1-6H3;1H/q+1;/p-1
InChIKeyCFYGXVNIGPVKIT-UHFFFAOYSA-M
XLogP0.83
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride?
The IUPAC name of 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride (CID 3079354) is 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride.
What is the SMILES notation for 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride?
The canonical SMILES for 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride is COc1cc2c(cc1OC)C(C)c1c-2[n+](C)cc2cc(OC)c(OC)cc12.[Cl-].
What is the InChIKey of 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride?
The InChIKey is CFYGXVNIGPVKIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO4.ClH/c1-12-14-8-18(25-4)20(27-6)10-16(14)22-21(12)15-9-19(26-5)17(24-3)7-13(15)11-23(22)2;/h7-12H,1-6H3;1H/q+1;/p-1.
What are the key properties of 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride?
2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride has a molecular weight of 401.89 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride is sourced from PubChem (CID 3079354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).