dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C29H31NO4S — CID 6435434

IUPACdimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C25H27NS.C4H4O4/c1-26(2)18-10-17-25(21-12-4-3-5-13-21)22-14-7-6-11-20(22)19-27-24-16-9-8-15-23(24)25;5-3(6)1-2-4(7)8/h3-9,11-16H,10,17-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHOAYQWKSCFGOCA-BTJKTKAUSA-N
MW489.64 g/mol
LogP2.93
Rot. Bonds7

About dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435434) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435434
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Namedimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCCC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C25H27NS.C4H4O4/c1-26(2)18-10-17-25(21-12-4-3-5-13-21)22-14-7-6-11-20(22)19-27-24-16-9-8-15-23(24)25;5-3(6)1-2-4(7)8/h3-9,11-16H,10,17-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHOAYQWKSCFGOCA-BTJKTKAUSA-N
XLogP2.93
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435434) is dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCCC1(c2ccccc2)c2ccccc2CSc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is HOAYQWKSCFGOCA-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H27NS.C4H4O4/c1-26(2)18-10-17-25(21-12-4-3-5-13-21)22-14-7-6-11-20(22)19-27-24-16-9-8-15-23(24)25;5-3(6)1-2-4(7)8/h3-9,11-16H,10,17-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 489.64 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).