3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol

C19H18Cl2NO2+ — CID 66885369

IUPAC3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESC[n+]1cc(-c2cc(Cl)cc(Cl)c2)c2ccc(OCCCO)cc2c1
InChIInChI=1S/C19H18Cl2NO2/c1-22-11-14-9-17(24-6-2-5-23)3-4-18(14)19(12-22)13-7-15(20)10-16(21)8-13/h3-4,7-12,23H,2,5-6H2,1H3/q+1
InChIKeyIQSXIKPQFHTFIP-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.40
Rot. Bonds5

About 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol

3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol (PubChem CID 66885369) has the molecular formula C19H18Cl2NO2+ and a molecular weight of 363.26 g/mol. Its IUPAC name is 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
PubChem CID66885369
Molecular FormulaC19H18Cl2NO2+
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESC[n+]1cc(-c2cc(Cl)cc(Cl)c2)c2ccc(OCCCO)cc2c1
InChIInChI=1S/C19H18Cl2NO2/c1-22-11-14-9-17(24-6-2-5-23)3-4-18(14)19(12-22)13-7-15(20)10-16(21)8-13/h3-4,7-12,23H,2,5-6H2,1H3/q+1
InChIKeyIQSXIKPQFHTFIP-UHFFFAOYSA-N
XLogP4.40
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol (CID 66885369) is 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol is C[n+]1cc(-c2cc(Cl)cc(Cl)c2)c2ccc(OCCCO)cc2c1.
What is the InChIKey of 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The InChIKey is IQSXIKPQFHTFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2NO2/c1-22-11-14-9-17(24-6-2-5-23)3-4-18(14)19(12-22)13-7-15(20)10-16(21)8-13/h3-4,7-12,23H,2,5-6H2,1H3/q+1.
What are the key properties of 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol has a molecular weight of 363.26 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichlorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol is sourced from PubChem (CID 66885369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).