4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate

C19H18Cl2NO5S- — CID 53426222

IUPAC4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate
SMILESCOc1cc2cncc(Cc3ccc(Cl)c(Cl)c3)c2cc1OC.CS(=O)(=O)[O-]
InChIInChI=1S/C18H15Cl2NO2.CH4O3S/c1-22-17-7-13-10-21-9-12(14(13)8-18(17)23-2)5-11-3-4-15(19)16(20)6-11;1-5(2,3)4/h3-4,6-10H,5H2,1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyXKBZAQHBLDGTCE-UHFFFAOYSA-M
MW443.33 g/mol
LogP4.31
Rot. Bonds4

About 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate

4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate (PubChem CID 53426222) has the molecular formula C19H18Cl2NO5S- and a molecular weight of 443.33 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate
PubChem CID53426222
Molecular FormulaC19H18Cl2NO5S-
Molecular Weight443.33 g/mol
Exact Mass442.03
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate
SMILESCOc1cc2cncc(Cc3ccc(Cl)c(Cl)c3)c2cc1OC.CS(=O)(=O)[O-]
InChIInChI=1S/C18H15Cl2NO2.CH4O3S/c1-22-17-7-13-10-21-9-12(14(13)8-18(17)23-2)5-11-3-4-15(19)16(20)6-11;1-5(2,3)4/h3-4,6-10H,5H2,1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyXKBZAQHBLDGTCE-UHFFFAOYSA-M
XLogP4.31
TPSA88.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane
CID 144620268
7-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 74539632
4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 161458403
6,8-dichloro-3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]chromen-4-one
CID 74539560
6-ethoxy-7-methoxy-4-(quinolin-3-ylmethyl)isoquinoline;methane
CID 159414257
2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid
CID 90117699
methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 90131153
4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium iodide
CID 10344010
4-[(8-ethoxyquinolin-2-yl)methyl]-6,7-dimethoxyisoquinoline;methane
CID 158617122
4-[(4-chloro-1-ethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-6,7-dimethoxyisoquinoline;dihydrochloride
CID 74539415
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
2-[2-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]oxyacetamide;dihydrochloride
CID 118114796

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate (CID 53426222) is 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate is COc1cc2cncc(Cc3ccc(Cl)c(Cl)c3)c2cc1OC.CS(=O)(=O)[O-].
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate?
The InChIKey is XKBZAQHBLDGTCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15Cl2NO2.CH4O3S/c1-22-17-7-13-10-21-9-12(14(13)8-18(17)23-2)5-11-3-4-15(19)16(20)6-11;1-5(2,3)4/h3-4,6-10H,5H2,1-2H3;1H3,(H,2,3,4)/p-1.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate?
4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate has a molecular weight of 443.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxyisoquinoline;methanesulfonate is sourced from PubChem (CID 53426222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).