(4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C24H29NO4 — CID 6435062

IUPAC(4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH2+]C1CCCC(c2ccccc2)(c2ccccc2)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H25N.C4H4O4/c1-21-19-13-8-15-20(16-14-19,17-9-4-2-5-10-17)18-11-6-3-7-12-18;5-3(6)1-2-4(7)8/h2-7,9-12,19,21H,8,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZENJKJBDVKREJY-BTJKTKAUSA-N
MW395.50 g/mol
LogP1.88
Rot. Bonds5

About (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

(4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435062) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435062
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH2+]C1CCCC(c2ccccc2)(c2ccccc2)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H25N.C4H4O4/c1-21-19-13-8-15-20(16-14-19,17-9-4-2-5-10-17)18-11-6-3-7-12-18;5-3(6)1-2-4(7)8/h2-7,9-12,19,21H,8,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZENJKJBDVKREJY-BTJKTKAUSA-N
XLogP1.88
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-4-(3,3-diphenylpropylamino)-4-oxobut-2-enoic acid
CID 1865153
6-(3,3-Diphenylpropyl)guvacine
CID 195763
3-Pyridinecarboxylic acid, 6-(3,3-diphenylpropyl)-1,2,5,6-tetrahydro-
CID 195764
CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
Benzeneethanamine, 4-pentyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445250
Benzeneethanamine, 4-hexyl-alpha-methyl-, (E)-2-butenedioate (1:1)
CID 6445251
Benzeneethanamine, 4-heptyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445252
Cpg 191
CID 6445880
(E)-(S)-5-Biphenyl-4-yl-4-(phosphonomethyl-amino)-pent-2-enoic acid
CID 44283801
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Ethylenediamine, N'-(1-benzylcyclohexyl)-N,N-diethyl-, maleate (1:2)
CID 6433771

Frequently Asked Questions

What is the IUPAC name of (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435062) is (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH2+]C1CCCC(c2ccccc2)(c2ccccc2)CC1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is ZENJKJBDVKREJY-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H25N.C4H4O4/c1-21-19-13-8-15-20(16-14-19,17-9-4-2-5-10-17)18-11-6-3-7-12-18;5-3(6)1-2-4(7)8/h2-7,9-12,19,21H,8,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
(4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 395.50 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-diphenylcycloheptyl)-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).