(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine

C20H22N2O4 — CID 6434118

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine
SMILESC[NH+]1Cc2c(N)cccc2C(c2ccccc2)C1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGEOCVSMCLVIOEV-BTJKTKAUSA-N
MW354.41 g/mol
LogP-0.19
Rot. Bonds3

About (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine

(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine (PubChem CID 6434118) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine
PubChem CID6434118
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine
SMILESC[NH+]1Cc2c(N)cccc2C(c2ccccc2)C1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGEOCVSMCLVIOEV-BTJKTKAUSA-N
XLogP-0.19
TPSA107.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine (CID 6434118) is (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine is C[NH+]1Cc2c(N)cccc2C(c2ccccc2)C1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine?
The InChIKey is GEOCVSMCLVIOEV-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine?
(Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine has a molecular weight of 354.41 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-8-amine is sourced from PubChem (CID 6434118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).