7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione

C35H34N2O4 — CID 146335578

IUPAC7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione
SMILESCC#CCCNC1=CC(=O)c2ccc(C/C(C)=C/CC/C(C)=C/CNC3=CC(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C35H34N2O4/c1-4-5-8-17-36-31-22-33(39)27-15-14-25(20-29(27)35(31)41)19-24(3)11-9-10-23(2)16-18-37-30-21-32(38)26-12-6-7-13-28(26)34(30)40/h6-7,11-16,20-22,36-37H,8-10,17-19H2,1-3H3/b23-16+,24-11+
InChIKeyOHRSFOANQWDBGS-FHSQBZQYSA-N
MW546.67 g/mol
LogP5.72
Rot. Bonds11

About 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione

7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione (PubChem CID 146335578) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione
PubChem CID146335578
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione
SMILESCC#CCCNC1=CC(=O)c2ccc(C/C(C)=C/CC/C(C)=C/CNC3=CC(=O)c4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C35H34N2O4/c1-4-5-8-17-36-31-22-33(39)27-15-14-25(20-29(27)35(31)41)19-24(3)11-9-10-23(2)16-18-37-30-21-32(38)26-12-6-7-13-28(26)34(30)40/h6-7,11-16,20-22,36-37H,8-10,17-19H2,1-3H3/b23-16+,24-11+
InChIKeyOHRSFOANQWDBGS-FHSQBZQYSA-N
XLogP5.72
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione?
The IUPAC name of 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione (CID 146335578) is 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione.
What is the SMILES notation for 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione?
The canonical SMILES for 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione is CC#CCCNC1=CC(=O)c2ccc(C/C(C)=C/CC/C(C)=C/CNC3=CC(=O)c4ccccc4C3=O)cc2C1=O.
What is the InChIKey of 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione?
The InChIKey is OHRSFOANQWDBGS-FHSQBZQYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-4-5-8-17-36-31-22-33(39)27-15-14-25(20-29(27)35(31)41)19-24(3)11-9-10-23(2)16-18-37-30-21-32(38)26-12-6-7-13-28(26)34(30)40/h6-7,11-16,20-22,36-37H,8-10,17-19H2,1-3H3/b23-16+,24-11+.
What are the key properties of 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione?
7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione has a molecular weight of 546.67 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E,6E)-8-[(1,4-dioxonaphthalen-2-yl)amino]-2,6-dimethylocta-2,6-dienyl]-2-(pent-3-ynylamino)naphthalene-1,4-dione is sourced from PubChem (CID 146335578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).