2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate

C50H63N7O12S — CID 59523373

About 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate

2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate (PubChem CID 59523373) has the molecular formula C50H63N7O12S and a molecular weight of 986.16 g/mol. Its IUPAC name is 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
• PubChem CID: 59523373
• Molecular Formula: C50H63N7O12S
• Molecular Weight: 986.16 g/mol
• Exact Mass: 985.43
• IUPAC Name: 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)ON4C(=O)CCC4=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C50H63N7O12S/c1-5-53(6-2)34-20-22-38-41(31-34)68-42-32-35(54(7-3)8-4)21-23-39(42)48(38)36-15-9-10-16-37(36)50(64)56-29-27-55(28-30-56)44(59)18-12-11-17-43(58)52-40(33-70(65,66)67)49(63)51-26-14-13-19-47(62)69-57-45(60)24-25-46(57)61/h9-10,15-16,20-23,31-32,40H,5-8,11-14,17-19,24-30,33H2,1-4H3,(H2-,51,52,58,63,65,66,67)
• InChIKey: HKEFRFJPLAWYGC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 239.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.16
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate?

The IUPAC name of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate (CID 59523373) is 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate.

What is the SMILES notation for 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate?

The canonical SMILES for 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)ON4C(=O)CCC4=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate?

The InChIKey is HKEFRFJPLAWYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N7O12S/c1-5-53(6-2)34-20-22-38-41(31-34)68-42-32-35(54(7-3)8-4)21-23-39(42)48(38)36-15-9-10-16-37(36)50(64)56-29-27-55(28-30-56)44(59)18-12-11-17-43(58)52-40(33-70(65,66)67)49(63)51-26-14-13-19-47(62)69-57-45(60)24-25-46(57)61/h9-10,15-16,20-23,31-32,40H,5-8,11-14,17-19,24-30,33H2,1-4H3,(H2-,51,52,58,63,65,66,67).

What are the key properties of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate?

2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate has a molecular weight of 986.16 g/mol, XLogP of 3.63, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 59523373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).