2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide

C25H35Br3N3O4P — CID 42632523

IUPAC2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide
SMILESBr.Br.Br.CN(C)c1ccc(/C=C2\CN(CCP(=O)(O)O)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H32N3O4P.3BrH/c1-26(2)23-9-5-19(6-10-23)15-21-17-28(13-14-33(30,31)32)18-22(25(21)29)16-20-7-11-24(12-8-20)27(3)4;;;/h5-12,15-16H,13-14,17-18H2,1-4H3,(H2,30,31,32);3*1H/b21-15+,22-16+;;;
InChIKeyKHSGIQJEPQLYMX-HESHWDSWSA-N
MW712.26 g/mol
LogP5.08
Rot. Bonds7

About 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide

2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide (PubChem CID 42632523) has the molecular formula C25H35Br3N3O4P and a molecular weight of 712.26 g/mol. Its IUPAC name is 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide.

Molecular Properties

Compound Name2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide
PubChem CID42632523
Molecular FormulaC25H35Br3N3O4P
Molecular Weight712.26 g/mol
Exact Mass708.99
IUPAC Name2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide
SMILESBr.Br.Br.CN(C)c1ccc(/C=C2\CN(CCP(=O)(O)O)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H32N3O4P.3BrH/c1-26(2)23-9-5-19(6-10-23)15-21-17-28(13-14-33(30,31)32)18-22(25(21)29)16-20-7-11-24(12-8-20)27(3)4;;;/h5-12,15-16H,13-14,17-18H2,1-4H3,(H2,30,31,32);3*1H/b21-15+,22-16+;;;
InChIKeyKHSGIQJEPQLYMX-HESHWDSWSA-N
XLogP5.08
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.26
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide?
The IUPAC name of 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide (CID 42632523) is 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide.
What is the SMILES notation for 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide?
The canonical SMILES for 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide is Br.Br.Br.CN(C)c1ccc(/C=C2\CN(CCP(=O)(O)O)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide?
The InChIKey is KHSGIQJEPQLYMX-HESHWDSWSA-N. The full InChI is InChI=1S/C25H32N3O4P.3BrH/c1-26(2)23-9-5-19(6-10-23)15-21-17-28(13-14-33(30,31)32)18-22(25(21)29)16-20-7-11-24(12-8-20)27(3)4;;;/h5-12,15-16H,13-14,17-18H2,1-4H3,(H2,30,31,32);3*1H/b21-15+,22-16+;;;.
What are the key properties of 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide?
2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide has a molecular weight of 712.26 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide is sourced from PubChem (CID 42632523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).