[5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate

C38H54N6O6 — CID 46239037

IUPAC[5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
SMILESCN(C)c1ccc(/C=C/C(=O)C2CCC/C(=C\c3ccc(N(C)C)c(OC(=O)C(N)CCCCN)c3)C2=O)cc1OC(=O)C(N)CCCCN
InChIInChI=1S/C38H54N6O6/c1-43(2)31-17-14-25(23-34(31)49-37(47)29(41)12-5-7-20-39)16-19-33(45)28-11-9-10-27(36(28)46)22-26-15-18-32(44(3)4)35(24-26)50-38(48)30(42)13-6-8-21-40/h14-19,22-24,28-30H,5-13,20-21,39-42H2,1-4H3/b19-16+,27-22+
InChIKeyUQQGJKBZAIKJMF-RFFONFOISA-N
MW690.89 g/mol
LogP3.58
Rot. Bonds18

About [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate

[5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate (PubChem CID 46239037) has the molecular formula C38H54N6O6 and a molecular weight of 690.89 g/mol. Its IUPAC name is [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate.

Molecular Properties

Compound Name[5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
PubChem CID46239037
Molecular FormulaC38H54N6O6
Molecular Weight690.89 g/mol
Exact Mass690.41
IUPAC Name[5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate
SMILESCN(C)c1ccc(/C=C/C(=O)C2CCC/C(=C\c3ccc(N(C)C)c(OC(=O)C(N)CCCCN)c3)C2=O)cc1OC(=O)C(N)CCCCN
InChIInChI=1S/C38H54N6O6/c1-43(2)31-17-14-25(23-34(31)49-37(47)29(41)12-5-7-20-39)16-19-33(45)28-11-9-10-27(36(28)46)22-26-15-18-32(44(3)4)35(24-26)50-38(48)30(42)13-6-8-21-40/h14-19,22-24,28-30H,5-13,20-21,39-42H2,1-4H3/b19-16+,27-22+
InChIKeyUQQGJKBZAIKJMF-RFFONFOISA-N
XLogP3.58
TPSA197.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate?
The IUPAC name of [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate (CID 46239037) is [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate.
What is the SMILES notation for [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate?
The canonical SMILES for [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate is CN(C)c1ccc(/C=C/C(=O)C2CCC/C(=C\c3ccc(N(C)C)c(OC(=O)C(N)CCCCN)c3)C2=O)cc1OC(=O)C(N)CCCCN.
What is the InChIKey of [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate?
The InChIKey is UQQGJKBZAIKJMF-RFFONFOISA-N. The full InChI is InChI=1S/C38H54N6O6/c1-43(2)31-17-14-25(23-34(31)49-37(47)29(41)12-5-7-20-39)16-19-33(45)28-11-9-10-27(36(28)46)22-26-15-18-32(44(3)4)35(24-26)50-38(48)30(42)13-6-8-21-40/h14-19,22-24,28-30H,5-13,20-21,39-42H2,1-4H3/b19-16+,27-22+.
What are the key properties of [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate?
[5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate has a molecular weight of 690.89 g/mol, XLogP of 3.58, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-[(3E)-3-[[3-(2,6-diaminohexanoyloxy)-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2,6-diaminohexanoate is sourced from PubChem (CID 46239037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).