(3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride

C29H42Cl3N3O3 — CID 127042933

IUPAC(3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCCN(CC)Cc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CN(CC)CC)c3)C2=O)ccc1O.Cl.Cl.Cl
InChIInChI=1S/C29H39N3O3.3ClH/c1-5-31(6-2)19-25-15-21(9-11-27(25)33)13-23-17-30-18-24(29(23)35)14-22-10-12-28(34)26(16-22)20-32(7-3)8-4;;;/h9-16,30,33-34H,5-8,17-20H2,1-4H3;3*1H/b23-13+,24-14+;;;
InChIKeyZEDBYSVVVBAFSF-IRGXHNTLSA-N
MW587.03 g/mol
LogP5.69
Rot. Bonds10

About (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride

(3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride (PubChem CID 127042933) has the molecular formula C29H42Cl3N3O3 and a molecular weight of 587.03 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride
PubChem CID127042933
Molecular FormulaC29H42Cl3N3O3
Molecular Weight587.03 g/mol
Exact Mass585.23
IUPAC Name(3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride
SMILESCCN(CC)Cc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CN(CC)CC)c3)C2=O)ccc1O.Cl.Cl.Cl
InChIInChI=1S/C29H39N3O3.3ClH/c1-5-31(6-2)19-25-15-21(9-11-27(25)33)13-23-17-30-18-24(29(23)35)14-22-10-12-28(34)26(16-22)20-32(7-3)8-4;;;/h9-16,30,33-34H,5-8,17-20H2,1-4H3;3*1H/b23-13+,24-14+;;;
InChIKeyZEDBYSVVVBAFSF-IRGXHNTLSA-N
XLogP5.69
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.03
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride (CID 127042933) is (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride is CCN(CC)Cc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CN(CC)CC)c3)C2=O)ccc1O.Cl.Cl.Cl.
What is the InChIKey of (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride?
The InChIKey is ZEDBYSVVVBAFSF-IRGXHNTLSA-N. The full InChI is InChI=1S/C29H39N3O3.3ClH/c1-5-31(6-2)19-25-15-21(9-11-27(25)33)13-23-17-30-18-24(29(23)35)14-22-10-12-28(34)26(16-22)20-32(7-3)8-4;;;/h9-16,30,33-34H,5-8,17-20H2,1-4H3;3*1H/b23-13+,24-14+;;;.
What are the key properties of (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride?
(3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride has a molecular weight of 587.03 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[3-(diethylaminomethyl)-4-hydroxyphenyl]methylidene]piperidin-4-one;trihydrochloride is sourced from PubChem (CID 127042933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).