1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride

C34H54Cl2N10O6P2S2 — CID 173065663

About 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride

1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride (PubChem CID 173065663) has the molecular formula C34H54Cl2N10O6P2S2 and a molecular weight of 895.86 g/mol. Its IUPAC name is 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride.

Molecular Properties

• Compound Name: 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride
• PubChem CID: 173065663
• Molecular Formula: C34H54Cl2N10O6P2S2
• Molecular Weight: 895.86 g/mol
• Exact Mass: 894.25
• IUPAC Name: 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride
• SMILES: Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.S=P(N1CC1)(N1CC1)N1CC1.S=P(N1CC1)(N1CC1)N1CC1
• InChI: InChI=1S/C22H28N4O6.2C6H12N3PS.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;2*11-10(7-1-2-7,8-3-4-8)9-5-6-9;;/h1-4,23-30H,5-12H2;2*1-6H2;2*1H
• InChIKey: JYJGONLVPUCBGS-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 181.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.86
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride?

The IUPAC name of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride (CID 173065663) is 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride.

What is the SMILES notation for 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride?

The canonical SMILES for 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride is Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.S=P(N1CC1)(N1CC1)N1CC1.S=P(N1CC1)(N1CC1)N1CC1.

What is the InChIKey of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride?

The InChIKey is JYJGONLVPUCBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6.2C6H12N3PS.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;2*11-10(7-1-2-7,8-3-4-8)9-5-6-9;;/h1-4,23-30H,5-12H2;2*1-6H2;2*1H.

What are the key properties of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride?

1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride has a molecular weight of 895.86 g/mol, XLogP of 1.02, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;bis(tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane);dihydrochloride is sourced from PubChem (CID 173065663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).