3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate

C18H22N2O3 — CID 13145308

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate
SMILESCOc1ccc(Cc2c([O-])c3c(n[n+]2C)CCCC3)cc1OC
InChIInChI=1S/C18H22N2O3/c1-20-15(18(21)13-6-4-5-7-14(13)19-20)10-12-8-9-16(22-2)17(11-12)23-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyNWJFGQQOJQIXHT-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.47
Rot. Bonds4

About 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate

3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate (PubChem CID 13145308) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate
PubChem CID13145308
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate
SMILESCOc1ccc(Cc2c([O-])c3c(n[n+]2C)CCCC3)cc1OC
InChIInChI=1S/C18H22N2O3/c1-20-15(18(21)13-6-4-5-7-14(13)19-20)10-12-8-9-16(22-2)17(11-12)23-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyNWJFGQQOJQIXHT-UHFFFAOYSA-N
XLogP1.47
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
CID 13145309
1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
CID 11000922
4-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole
CID 115394576
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
CID 71625612
CID 71625612
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-(4-nitrophenyl)ethanone
CID 17139511
N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-3,4-dimethoxybenzamide
CID 5239068
1-[4-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]phenyl]-2-hydroxyethanone
CID 159036950
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390
(3,4-dimethoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 14297404
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate (CID 13145308) is 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate is COc1ccc(Cc2c([O-])c3c(n[n+]2C)CCCC3)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate?
The InChIKey is NWJFGQQOJQIXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20-15(18(21)13-6-4-5-7-14(13)19-20)10-12-8-9-16(22-2)17(11-12)23-3/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate?
3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate has a molecular weight of 314.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-2-ium-4-olate is sourced from PubChem (CID 13145308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).