dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C27H33NO4 — CID 6434406

IUPACdimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CC/C=C(\c1ccccc1)c1ccc2c(c1)CCCCC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C23H29N.C4H4O4/c1-24(2)17-9-14-23(20-11-6-4-7-12-20)22-16-15-19-10-5-3-8-13-21(19)18-22;5-3(6)1-2-4(7)8/h4,6-7,11-12,14-16,18H,3,5,8-10,13,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b23-14+;2-1-
InChIKeyHGOQQKHJWLFTAX-RSFWZEFYSA-N
MW435.56 g/mol
LogP2.30
Rot. Bonds7

About dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434406) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434406
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Namedimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CC/C=C(\c1ccccc1)c1ccc2c(c1)CCCCC2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C23H29N.C4H4O4/c1-24(2)17-9-14-23(20-11-6-4-7-12-20)22-16-15-19-10-5-3-8-13-21(19)18-22;5-3(6)1-2-4(7)8/h4,6-7,11-12,14-16,18H,3,5,8-10,13,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b23-14+;2-1-
InChIKeyHGOQQKHJWLFTAX-RSFWZEFYSA-N
XLogP2.30
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Related Compounds

3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Dibenzo(b,e)selenepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, maleate (1:1)
CID 6433877
3-Buten-1-amine, N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6434448
Allylamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-, maleate
CID 6434527
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
1-Naphthalenemethanamine, 1,2,3,4-tetrahydro-8-ethyl-N-(2-phenylethyl)-, (Z)-2-butenedioate
CID 6435686
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N-methyl-, (Z)-2-butenedioate (1:1)
CID 6445881
Piperazine, 1-((6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)methyl)-, (Z)-2-butenedioate (1:2)
CID 6446174
10,11-Dihydro-N,N-dimethyl-5-methylene-5H-dibenzo(a,d)cycloheptene-10-ethanamine maleate (1:1)
CID 69101369
(Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine
CID 13011232
10,11-dihydro-10-(2-dimethylaminoethyl)-5-methyl-5H-dibenzo[a,d]cycloheptene maleate
CID 5384562
Amitriptyline maleate
CID 12291954

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434406) is dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CC/C=C(\c1ccccc1)c1ccc2c(c1)CCCCC2.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is HGOQQKHJWLFTAX-RSFWZEFYSA-N. The full InChI is InChI=1S/C23H29N.C4H4O4/c1-24(2)17-9-14-23(20-11-6-4-7-12-20)22-16-15-19-10-5-3-8-13-21(19)18-22;5-3(6)1-2-4(7)8/h4,6-7,11-12,14-16,18H,3,5,8-10,13,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b23-14+;2-1-.
What are the key properties of dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 435.56 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)but-3-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).