2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate

C54H70N8O9S3 — CID 59523433

IUPAC2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCCC(=O)NCCSSc4ccccn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C54H70N8O9S3/c1-5-59(6-2)39-24-26-43-46(36-39)71-47-37-40(60(7-3)8-4)25-27-44(47)52(43)41-18-11-12-19-42(41)54(67)62-33-31-61(32-34-62)51(65)23-14-13-21-49(64)58-45(38-74(68,69)70)53(66)57-29-16-9-10-20-48(63)55-30-35-72-73-50-22-15-17-28-56-50/h11-12,15,17-19,22,24-28,36-37,45H,5-10,13-14,16,20-21,23,29-35,38H2,1-4H3,(H3-,55,57,58,63,64,66,68,69,70)
InChIKeyVTSVUJSLFQTARQ-UHFFFAOYSA-N
MW1071.40 g/mol
LogP6.37
Rot. Bonds27

About 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate

2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate (PubChem CID 59523433) has the molecular formula C54H70N8O9S3 and a molecular weight of 1071.40 g/mol. Its IUPAC name is 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate
PubChem CID59523433
Molecular FormulaC54H70N8O9S3
Molecular Weight1071.40 g/mol
Exact Mass1070.44
IUPAC Name2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCCC(=O)NCCSSc4ccccn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C54H70N8O9S3/c1-5-59(6-2)39-24-26-43-46(36-39)71-47-37-40(60(7-3)8-4)25-27-44(47)52(43)41-18-11-12-19-42(41)54(67)62-33-31-61(32-34-62)51(65)23-14-13-21-49(64)58-45(38-74(68,69)70)53(66)57-29-16-9-10-20-48(63)55-30-35-72-73-50-22-15-17-28-56-50/h11-12,15,17-19,22,24-28,36-37,45H,5-10,13-14,16,20-21,23,29-35,38H2,1-4H3,(H3-,55,57,58,63,64,66,68,69,70)
InChIKeyVTSVUJSLFQTARQ-UHFFFAOYSA-N
XLogP6.37
TPSA217.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.40
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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'}

Analyze 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate 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 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate?
The IUPAC name of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate (CID 59523433) is 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-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-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate?
The canonical SMILES for 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCCC(=O)NCCSSc4ccccn4)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-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate?
The InChIKey is VTSVUJSLFQTARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N8O9S3/c1-5-59(6-2)39-24-26-43-46(36-39)71-47-37-40(60(7-3)8-4)25-27-44(47)52(43)41-18-11-12-19-42(41)54(67)62-33-31-61(32-34-62)51(65)23-14-13-21-49(64)58-45(38-74(68,69)70)53(66)57-29-16-9-10-20-48(63)55-30-35-72-73-50-22-15-17-28-56-50/h11-12,15,17-19,22,24-28,36-37,45H,5-10,13-14,16,20-21,23,29-35,38H2,1-4H3,(H3-,55,57,58,63,64,66,68,69,70).
What are the key properties of 2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate?
2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate has a molecular weight of 1071.40 g/mol, XLogP of 6.37, 27 rotatable bonds, 3 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-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate is sourced from PubChem (CID 59523433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).