dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C25H27NO6S — CID 6434976

IUPACdimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CC/C=C1\c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H23NO2S.C4H4O4/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(15-21(17)20)25(3,23)24;5-3(6)1-2-4(7)8/h4-5,7-13,15H,6,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b20-9+;2-1-
InChIKeyLITKJMVBZITJGJ-QNOLHHOQSA-N
MW469.56 g/mol
LogP0.92
Rot. Bonds6

About dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434976) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434976
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Namedimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CC/C=C1\c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C21H23NO2S.C4H4O4/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(15-21(17)20)25(3,23)24;5-3(6)1-2-4(7)8/h4-5,7-13,15H,6,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b20-9+;2-1-
InChIKeyLITKJMVBZITJGJ-QNOLHHOQSA-N
XLogP0.92
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, 3,8-difluoro-N,N-dimethyl-, fumarate (1:1)
CID 6433678
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5-oxide, maleate (1:1), (E)-
CID 6433782
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N,2-trimethyl-, 5,5-dioxide, maleate (1:1), (E)-
CID 6433786
Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, 5,5-dioxide, fumarate (1:1)
CID 6433824
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, 5-oxide, maleate (1:1), (Z)-
CID 6433932
5-(2-Dimethylaminoethyl)-5,7-dihydrodibenzo(c,e)thiepin 6,6-dioxide hydrogen maleate
CID 24837576
5-(3-Dimethylaminopropyl)-3-methylsulfonyl-5H-dibenzo[a,d]cycloheptene hydrogen oxalate
CID 21412097
N-methyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propan-1-amine;oxalic acid
CID 21412143
5-(3-methylaminopropylidene)-3-methylsulfonyl-5H-dibenzo[a,d]cycloheptene
CID 53645527
(3Z)-N-methyl-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propan-1-amine
CID 68119284
(Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine
CID 70446796
But-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine
CID 70446802

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434976) is dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CC/C=C1\c2ccccc2C=Cc2ccc(S(C)(=O)=O)cc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is LITKJMVBZITJGJ-QNOLHHOQSA-N. The full InChI is InChI=1S/C21H23NO2S.C4H4O4/c1-22(2)14-6-9-20-19-8-5-4-7-16(19)10-11-17-12-13-18(15-21(17)20)25(3,23)24;5-3(6)1-2-4(7)8/h4-5,7-13,15H,6,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b20-9+;2-1-.
What are the key properties of dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 469.56 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3E)-3-(5-methylsulfonyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).