6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate

C23H22ClNO6 — CID 15984094

IUPAC6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate
SMILESCOc1cc(OC)c2c(C)[n+](-c3cccc4ccccc34)c(C)cc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H22NO2.ClHO4/c1-15-12-18-13-19(25-3)14-22(26-4)23(18)16(2)24(15)21-11-7-9-17-8-5-6-10-20(17)21;2-1(3,4)5/h5-14H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyBTUXXYVZPCZOEG-UHFFFAOYSA-M
MW443.88 g/mol
LogP0.15
Rot. Bonds3

About 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate

6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate (PubChem CID 15984094) has the molecular formula C23H22ClNO6 and a molecular weight of 443.88 g/mol. Its IUPAC name is 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate.

Molecular Properties

Compound Name6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate
PubChem CID15984094
Molecular FormulaC23H22ClNO6
Molecular Weight443.88 g/mol
Exact Mass443.11
IUPAC Name6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate
SMILESCOc1cc(OC)c2c(C)[n+](-c3cccc4ccccc34)c(C)cc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H22NO2.ClHO4/c1-15-12-18-13-19(25-3)14-22(26-4)23(18)16(2)24(15)21-11-7-9-17-8-5-6-10-20(17)21;2-1(3,4)5/h5-14H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyBTUXXYVZPCZOEG-UHFFFAOYSA-M
XLogP0.15
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate?
The IUPAC name of 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate (CID 15984094) is 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate.
What is the SMILES notation for 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate?
The canonical SMILES for 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate is COc1cc(OC)c2c(C)[n+](-c3cccc4ccccc34)c(C)cc2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate?
The InChIKey is BTUXXYVZPCZOEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22NO2.ClHO4/c1-15-12-18-13-19(25-3)14-22(26-4)23(18)16(2)24(15)21-11-7-9-17-8-5-6-10-20(17)21;2-1(3,4)5/h5-14H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate?
6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate has a molecular weight of 443.88 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-1,3-dimethyl-2-naphthalen-1-ylisoquinolin-2-ium perchlorate is sourced from PubChem (CID 15984094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).