dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C24H23NO4 — CID 6434527

IUPACdimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)/C=C/C=C1c2ccccc2C=Cc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H19N.C4H4O4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;5-3(6)1-2-4(7)8/h3-15H,1-2H3;1-2H,(H,5,6)(H,7,8)/b15-7+;2-1-
InChIKeyZTQPKAXTBRIMRS-JIBSFGALSA-N
MW389.45 g/mol
LogP1.64
Rot. Bonds4

About dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434527) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434527
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Namedimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)/C=C/C=C1c2ccccc2C=Cc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H19N.C4H4O4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;5-3(6)1-2-4(7)8/h3-15H,1-2H3;1-2H,(H,5,6)(H,7,8)/b15-7+;2-1-
InChIKeyZTQPKAXTBRIMRS-JIBSFGALSA-N
XLogP1.64
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802205
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,N-dimethyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6434406
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
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
3-Buten-2-one, 4-(diethylamino)-1,1-diphenyl-, maleate
CID 6435613
Benzenepropanamine, gamma-phenyl-N,N,gamma-trimethyl-, (Z)-2-butenedioate (1:1)
CID 6445494
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N-methyl-, (Z)-2-butenedioate (1:1)
CID 6445881
Setiptiline Maleate
CID 5282470
10,11-Dihydro-N,N-dimethyl-5-methylene-5H-dibenzo(a,d)cycloheptene-10-ethanamine maleate (1:1)
CID 69101369
10,11-dihydro-10-(2-dimethylaminoethyl)-5-methyl-5H-dibenzo[a,d]cycloheptene maleate
CID 5384562

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434527) is dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)/C=C/C=C1c2ccccc2C=Cc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is ZTQPKAXTBRIMRS-JIBSFGALSA-N. The full InChI is InChI=1S/C20H19N.C4H4O4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;5-3(6)1-2-4(7)8/h3-15H,1-2H3;1-2H,(H,5,6)(H,7,8)/b15-7+;2-1-.
What are the key properties of dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 389.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)prop-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).