(3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride

C31H50Cl5N5O3 — CID 127026172

IUPAC(3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride
SMILESCN(C)Cc1cc(/C=C2\CNC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)cc(CN(C)C)c1O.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C31H45N5O3.5ClH/c1-33(2)17-25-11-21(12-26(30(25)38)18-34(3)4)9-23-15-32-16-24(29(23)37)10-22-13-27(19-35(5)6)31(39)28(14-22)20-36(7)8;;;;;/h9-14,32,38-39H,15-20H2,1-8H3;5*1H/b23-9+,24-10+;;;;;
InChIKeyMOFKQAJFCMCOST-GFTJSQGPSA-N
MW718.04 g/mol
LogP5.09
Rot. Bonds10

About (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride

(3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride (PubChem CID 127026172) has the molecular formula C31H50Cl5N5O3 and a molecular weight of 718.04 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride
PubChem CID127026172
Molecular FormulaC31H50Cl5N5O3
Molecular Weight718.04 g/mol
Exact Mass715.24
IUPAC Name(3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride
SMILESCN(C)Cc1cc(/C=C2\CNC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)cc(CN(C)C)c1O.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C31H45N5O3.5ClH/c1-33(2)17-25-11-21(12-26(30(25)38)18-34(3)4)9-23-15-32-16-24(29(23)37)10-22-13-27(19-35(5)6)31(39)28(14-22)20-36(7)8;;;;;/h9-14,32,38-39H,15-20H2,1-8H3;5*1H/b23-9+,24-10+;;;;;
InChIKeyMOFKQAJFCMCOST-GFTJSQGPSA-N
XLogP5.09
TPSA82.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.04
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-bis[[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
CID 127037833
(3E,5E)-3,5-bis[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
CID 127037834
(3E,5E)-3,5-bis[[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]piperidin-4-one;trihydrochloride
CID 127037835
(3E,5E)-3,5-bis[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylidene]piperidin-4-one;pentahydrochloride
CID 127037836
(3E,5E)-3,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride
CID 127038539
(3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride
CID 127042933
(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 145990749
[5-[3-[(Diethylazaniumyl)methyl]-4-hydroxy-5-prop-2-enylphenyl]-2-hydroxy-3-prop-2-enylphenyl]methyl-diethylazanium dichloride
CID 19250
2,6-Bis(3-((dimethylamino)methyl)-4-hydroxybenzylidene)cyclohexanone
CID 6477524
(1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one
CID 71560297
(2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one
CID 71560298
(2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one
CID 71560301

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride (CID 127026172) is (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride is CN(C)Cc1cc(/C=C2\CNC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)cc(CN(C)C)c1O.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride?
The InChIKey is MOFKQAJFCMCOST-GFTJSQGPSA-N. The full InChI is InChI=1S/C31H45N5O3.5ClH/c1-33(2)17-25-11-21(12-26(30(25)38)18-34(3)4)9-23-15-32-16-24(29(23)37)10-22-13-27(19-35(5)6)31(39)28(14-22)20-36(7)8;;;;;/h9-14,32,38-39H,15-20H2,1-8H3;5*1H/b23-9+,24-10+;;;;;.
What are the key properties of (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride?
(3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride has a molecular weight of 718.04 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]piperidin-4-one;pentahydrochloride is sourced from PubChem (CID 127026172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).