2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate

C38H38N4O2-2 — CID 154619613

About 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate

2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate (PubChem CID 154619613) has the molecular formula C38H38N4O2-2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
• PubChem CID: 154619613
• Molecular Formula: C38H38N4O2-2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.30
• IUPAC Name: 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
• SMILES: CCN(CC)c1c2ccccc2c(C2C([O-])C(c3c4c(N)cccc4c(N(C)C)c4cccc(N)c34)C2[O-])c2ccccc12
• InChI: InChI=1S/C38H38N4O2/c1-5-42(6-2)36-23-15-9-7-13-21(23)29(22-14-8-10-16-24(22)36)33-37(43)34(38(33)44)32-30-25(17-11-19-27(30)39)35(41(3)4)26-18-12-20-28(40)31(26)32/h7-20,33-34,37-38H,5-6,39-40H2,1-4H3/q-2
• InChIKey: YIQYCOQDGIDWTH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate?

The IUPAC name of 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate (CID 154619613) is 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate.

What is the SMILES notation for 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate?

The canonical SMILES for 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate is CCN(CC)c1c2ccccc2c(C2C([O-])C(c3c4c(N)cccc4c(N(C)C)c4cccc(N)c34)C2[O-])c2ccccc12.

What is the InChIKey of 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate?

The InChIKey is YIQYCOQDGIDWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O2/c1-5-42(6-2)36-23-15-9-7-13-21(23)29(22-14-8-10-16-24(22)36)33-37(43)34(38(33)44)32-30-25(17-11-19-27(30)39)35(41(3)4)26-18-12-20-28(40)31(26)32/h7-20,33-34,37-38H,5-6,39-40H2,1-4H3/q-2.

What are the key properties of 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate?

2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate has a molecular weight of 582.75 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 154619613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).