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

C23H27NO4 — CID 6435061

IUPAC(4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)O.[NH3+]C1CCCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C19H23N.C4H4O4/c20-18-12-7-14-19(15-13-18,16-8-3-1-4-9-16)17-10-5-2-6-11-17;5-3(6)1-2-4(7)8/h1-6,8-11,18H,7,12-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBBUZYCWJSKRRBG-BTJKTKAUSA-N
MW381.47 g/mol
LogP1.92
Rot. Bonds4

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

(4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435061) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435061
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)O.[NH3+]C1CCCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C19H23N.C4H4O4/c20-18-12-7-14-19(15-13-18,16-8-3-1-4-9-16)17-10-5-2-6-11-17;5-3(6)1-2-4(7)8/h1-6,8-11,18H,7,12-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBBUZYCWJSKRRBG-BTJKTKAUSA-N
XLogP1.92
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
Benzenepropanamine, gamma-phenyl-N,N,gamma-trimethyl-, (Z)-2-butenedioate (1:1)
CID 6445494
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclohex-2'-en)-4'-amine, (Z)-2-butenedioate (1:1)
CID 6445879
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N-methyl-, (Z)-2-butenedioate (1:1)
CID 6445881
2-Cyclohexen-1-amine, 5,5-diphenyl-N-methyl-, maleate
CID 6446304
Cyclohexanamine, 4,4-diphenyl-, maleate
CID 6446305
Benzenepropanamine, alpha,alpha-dimethyl-gamma-phenyl, maleate
CID 6446306
2-Cyclohexen-1-amine, 4,4-diphenyl-N-methyl-, maleate
CID 6446307

Frequently Asked Questions

What is the IUPAC name of (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435061) is (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)O.[NH3+]C1CCCC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is BBUZYCWJSKRRBG-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H23N.C4H4O4/c20-18-12-7-14-19(15-13-18,16-8-3-1-4-9-16)17-10-5-2-6-11-17;5-3(6)1-2-4(7)8/h1-6,8-11,18H,7,12-15,20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
(4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 381.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-diphenylcycloheptyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).