6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride

C18H18ClNO2 — CID 21418188

IUPAC6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride
SMILESCOc1ccc(-c2c3ccc(OC)cc3cc[n+]2C)cc1.[Cl-]
InChIInChI=1S/C18H18NO2.ClH/c1-19-11-10-14-12-16(21-3)8-9-17(14)18(19)13-4-6-15(20-2)7-5-13;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeySHYRLQNNWCHCKK-UHFFFAOYSA-M
MW315.80 g/mol
LogP0.35
Rot. Bonds3

About 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride

6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride (PubChem CID 21418188) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride.

Molecular Properties

Compound Name6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride
PubChem CID21418188
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride
SMILESCOc1ccc(-c2c3ccc(OC)cc3cc[n+]2C)cc1.[Cl-]
InChIInChI=1S/C18H18NO2.ClH/c1-19-11-10-14-12-16(21-3)8-9-17(14)18(19)13-4-6-15(20-2)7-5-13;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeySHYRLQNNWCHCKK-UHFFFAOYSA-M
XLogP0.35
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-1-(4-methoxyphenyl)-2,5,6-trimethylpyrido[4,3-b]carbazol-2-ium
CID 11519289
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
2,6-dimethoxy-1-(4-methoxyphenyl)naphthalene
CID 139203574
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
2-fluoro-8-methoxy-5-methylphenanthridin-5-ium chloride
CID 90643944
6-(4-chlorophenyl)-8-methoxy-5-methylphenanthridin-5-ium chloride
CID 24841189
7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium
CID 70141686
7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 135231094
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
2,6-dimethoxy-1-methylnaphthalene
CID 68950467
4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline
CID 24841116
2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide
CID 12957521

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride?
The IUPAC name of 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride (CID 21418188) is 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride.
What is the SMILES notation for 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride?
The canonical SMILES for 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride is COc1ccc(-c2c3ccc(OC)cc3cc[n+]2C)cc1.[Cl-].
What is the InChIKey of 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride?
The InChIKey is SHYRLQNNWCHCKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18NO2.ClH/c1-19-11-10-14-12-16(21-3)8-9-17(14)18(19)13-4-6-15(20-2)7-5-13;/h4-12H,1-3H3;1H/q+1;/p-1.
What are the key properties of 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride?
6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride has a molecular weight of 315.80 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(4-methoxyphenyl)-2-methylisoquinolin-2-ium chloride is sourced from PubChem (CID 21418188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).