[6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone

C32H26NO5+ — CID 66619376

IUPAC[6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone
SMILESCOc1ccc2cc(-c3cc4c(cc3C(=O)c3ccc(-c5ccccc5)cc3)OCO4)[n+](C)cc2c1OC
InChIInChI=1S/C32H26NO5/c1-33-18-26-23(13-14-28(35-2)32(26)36-3)15-27(33)24-16-29-30(38-19-37-29)17-25(24)31(34)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-18H,19H2,1-3H3/q+1
InChIKeyKYMZHKDYQBBFET-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.98
Rot. Bonds6

About [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone

[6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone (PubChem CID 66619376) has the molecular formula C32H26NO5+ and a molecular weight of 504.56 g/mol. Its IUPAC name is [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone
PubChem CID66619376
Molecular FormulaC32H26NO5+
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name[6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone
SMILESCOc1ccc2cc(-c3cc4c(cc3C(=O)c3ccc(-c5ccccc5)cc3)OCO4)[n+](C)cc2c1OC
InChIInChI=1S/C32H26NO5/c1-33-18-26-23(13-14-28(35-2)32(26)36-3)15-27(33)24-16-29-30(38-19-37-29)17-25(24)31(34)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-18H,19H2,1-3H3/q+1
InChIKeyKYMZHKDYQBBFET-UHFFFAOYSA-N
XLogP5.98
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 2353
CID 2353
CID 72322
CID 72322
CID 12456
CID 12456
CID 5351462
CID 5351462
CID 97662
CID 97662
CID 10144
CID 10144
CID 72704
CID 72704
CID 96932
CID 96932
CID 12457
CID 12457
CID 3084224
CID 3084224
CID 160876
CID 160876
CID 72321
CID 72321

Frequently Asked Questions

What is the IUPAC name of [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone (CID 66619376) is [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone is COc1ccc2cc(-c3cc4c(cc3C(=O)c3ccc(-c5ccccc5)cc3)OCO4)[n+](C)cc2c1OC.
What is the InChIKey of [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone?
The InChIKey is KYMZHKDYQBBFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26NO5/c1-33-18-26-23(13-14-28(35-2)32(26)36-3)15-27(33)24-16-29-30(38-19-37-29)17-25(24)31(34)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-18H,19H2,1-3H3/q+1.
What are the key properties of [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone?
[6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone has a molecular weight of 504.56 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7,8-dimethoxy-2-methylisoquinolin-2-ium-3-yl)-1,3-benzodioxol-5-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 66619376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).