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

C49H61N7O8S3 — CID 59523548

IUPAC2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCCC3C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCCC(=O)NCCSSc3ccccn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C49H61N7O8S3/c1-5-54(6-2)34-22-24-38-42(31-34)64-43-32-35(55(7-3)8-4)23-25-39(43)46(38)36-17-11-12-18-37(36)49(60)56-29-16-19-41(56)48(59)53-40(33-67(61,62)63)47(58)52-27-14-9-10-20-44(57)50-28-30-65-66-45-21-13-15-26-51-45/h11-13,15,17-18,21-26,31-32,40-41H,5-10,14,16,19-20,27-30,33H2,1-4H3,(H3-,50,52,53,57,58,59,61,62,63)
InChIKeyFRACOPYVWMRBRA-UHFFFAOYSA-N
MW972.27 g/mol
LogP6.13
Rot. Bonds23

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

2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate (PubChem CID 59523548) has the molecular formula C49H61N7O8S3 and a molecular weight of 972.27 g/mol. Its IUPAC name is 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate
PubChem CID59523548
Molecular FormulaC49H61N7O8S3
Molecular Weight972.27 g/mol
Exact Mass971.37
IUPAC Name2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCCC3C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCCC(=O)NCCSSc3ccccn3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C49H61N7O8S3/c1-5-54(6-2)34-22-24-38-42(31-34)64-43-32-35(55(7-3)8-4)23-25-39(43)46(38)36-17-11-12-18-37(36)49(60)56-29-16-19-41(56)48(59)53-40(33-67(61,62)63)47(58)52-27-14-9-10-20-44(57)50-28-30-65-66-45-21-13-15-26-51-45/h11-13,15,17-18,21-26,31-32,40-41H,5-10,14,16,19-20,27-30,33H2,1-4H3,(H3-,50,52,53,57,58,59,61,62,63)
InChIKeyFRACOPYVWMRBRA-UHFFFAOYSA-N
XLogP6.13
TPSA197.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.27
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate?
The IUPAC name of 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate (CID 59523548) is 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate.
What is the SMILES notation for 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate?
The canonical SMILES for 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCCC3C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCCCC(=O)NCCSSc3ccccn3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate?
The InChIKey is FRACOPYVWMRBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N7O8S3/c1-5-54(6-2)34-22-24-38-42(31-34)64-43-32-35(55(7-3)8-4)23-25-39(43)46(38)36-17-11-12-18-37(36)49(60)56-29-16-19-41(56)48(59)53-40(33-67(61,62)63)47(58)52-27-14-9-10-20-44(57)50-28-30-65-66-45-21-13-15-26-51-45/h11-13,15,17-18,21-26,31-32,40-41H,5-10,14,16,19-20,27-30,33H2,1-4H3,(H3-,50,52,53,57,58,59,61,62,63).
What are the key properties of 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate?
2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate has a molecular weight of 972.27 g/mol, XLogP of 6.13, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-oxo-3-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]propane-1-sulfonate is sourced from PubChem (CID 59523548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).