(2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one

C29H39N3O3 — CID 71560301

IUPAC(2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one
SMILESCN(C)Cc1cc(/C=C2\CCC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)ccc1O
InChIInChI=1S/C29H39N3O3/c1-30(2)17-24-13-20(10-11-27(24)33)12-22-8-7-9-23(28(22)34)14-21-15-25(18-31(3)4)29(35)26(16-21)19-32(5)6/h10-16,33,35H,7-9,17-19H2,1-6H3/b22-12+,23-14+
InChIKeyIDMPHPHQBMCWAI-DGYUODJOSA-N
MW477.65 g/mol
LogP4.50
Rot. Bonds8

About (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one

(2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one (PubChem CID 71560301) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one
PubChem CID71560301
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name(2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one
SMILESCN(C)Cc1cc(/C=C2\CCC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)ccc1O
InChIInChI=1S/C29H39N3O3/c1-30(2)17-24-13-20(10-11-27(24)33)12-22-8-7-9-23(28(22)34)14-21-15-25(18-31(3)4)29(35)26(16-21)19-32(5)6/h10-16,33,35H,7-9,17-19H2,1-6H3/b22-12+,23-14+
InChIKeyIDMPHPHQBMCWAI-DGYUODJOSA-N
XLogP4.50
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
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 (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one (CID 71560301) is (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one is CN(C)Cc1cc(/C=C2\CCC/C(=C\c3cc(CN(C)C)c(O)c(CN(C)C)c3)C2=O)ccc1O.
What is the InChIKey of (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one?
The InChIKey is IDMPHPHQBMCWAI-DGYUODJOSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-30(2)17-24-13-20(10-11-27(24)33)12-22-8-7-9-23(28(22)34)14-21-15-25(18-31(3)4)29(35)26(16-21)19-32(5)6/h10-16,33,35H,7-9,17-19H2,1-6H3/b22-12+,23-14+.
What are the key properties of (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one has a molecular weight of 477.65 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]-6-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 71560301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).