(8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C25H31NO4 — CID 6435686

IUPAC(8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCCc1cccc2c1C(C[NH2+]CCc1ccccc1)CCC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H27N.C4H4O4/c1-2-18-10-6-11-19-12-7-13-20(21(18)19)16-22-15-14-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-6,8-11,20,22H,2,7,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWCQHPCLYNKQEQL-BTJKTKAUSA-N
MW409.53 g/mol
LogP1.85
Rot. Bonds8

About (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

(8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435686) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435686
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCCc1cccc2c1C(C[NH2+]CCc1ccccc1)CCC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H27N.C4H4O4/c1-2-18-10-6-11-19-12-7-13-20(21(18)19)16-22-15-14-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-6,8-11,20,22H,2,7,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWCQHPCLYNKQEQL-BTJKTKAUSA-N
XLogP1.85
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435686) is (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is CCc1cccc2c1C(C[NH2+]CCc1ccccc1)CCC2.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is WCQHPCLYNKQEQL-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H27N.C4H4O4/c1-2-18-10-6-11-19-12-7-13-20(21(18)19)16-22-15-14-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-6,8-11,20,22H,2,7,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
(8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 409.53 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl-(2-phenylethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).