3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid

C65H77N8O22S4+ — CID 20610618

IUPAC3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESCn1c2ccc(N(CCCSOOO)CCCSOOO)cc2c2cc3c(cc21)O/C(=C\C=C\C=C\c1oc2cc4c(cc2[n+]1CCCCCC(=O)ON1C(=O)CCC1=O)c1cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc1n4C)N3CCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C65H76N8O22S4/c1-66-50-22-20-44(68(28-12-34-96-94-92-80)29-13-35-97-95-93-81)38-46(50)48-40-54-56(42-52(48)66)88-62(70(54)32-10-4-8-18-64(78)90-72-58(74)24-25-59(72)75)16-6-3-7-17-63-71(33-11-5-9-19-65(79)91-73-60(76)26-27-61(73)77)55-41-49-47-39-45(21-23-51(47)67(2)53(49)43-57(55)89-63)69(30-14-36-98(82,83)84)31-15-37-99(85,86)87/h3,6-7,16-17,20-23,38-43H,4-5,8-15,18-19,24-37H2,1-2H3,(H3-,80,81,82,83,84,85,86,87)/p+1
InChIKeyGOVHZMIHYSHFRD-UHFFFAOYSA-O
MW1450.63 g/mol
LogP9.74
Rot. Bonds39

About 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid

3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid (PubChem CID 20610618) has the molecular formula C65H77N8O22S4+ and a molecular weight of 1450.63 g/mol. Its IUPAC name is 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
PubChem CID20610618
Molecular FormulaC65H77N8O22S4+
Molecular Weight1450.63 g/mol
Exact Mass1449.40
IUPAC Name3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESCn1c2ccc(N(CCCSOOO)CCCSOOO)cc2c2cc3c(cc21)O/C(=C\C=C\C=C\c1oc2cc4c(cc2[n+]1CCCCCC(=O)ON1C(=O)CCC1=O)c1cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc1n4C)N3CCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C65H76N8O22S4/c1-66-50-22-20-44(68(28-12-34-96-94-92-80)29-13-35-97-95-93-81)38-46(50)48-40-54-56(42-52(48)66)88-62(70(54)32-10-4-8-18-64(78)90-72-58(74)24-25-59(72)75)16-6-3-7-17-63-71(33-11-5-9-19-65(79)91-73-60(76)26-27-61(73)77)55-41-49-47-39-45(21-23-51(47)67(2)53(49)43-57(55)89-63)69(30-14-36-98(82,83)84)31-15-37-99(85,86)87/h3,6-7,16-17,20-23,38-43H,4-5,8-15,18-19,24-37H2,1-2H3,(H3-,80,81,82,83,84,85,86,87)/p+1
InChIKeyGOVHZMIHYSHFRD-UHFFFAOYSA-O
XLogP9.74
TPSA359.31 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.63
LogP ≤ 59.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid 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 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid (CID 20610618) is 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid is Cn1c2ccc(N(CCCSOOO)CCCSOOO)cc2c2cc3c(cc21)O/C(=C\C=C\C=C\c1oc2cc4c(cc2[n+]1CCCCCC(=O)ON1C(=O)CCC1=O)c1cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc1n4C)N3CCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The InChIKey is GOVHZMIHYSHFRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H76N8O22S4/c1-66-50-22-20-44(68(28-12-34-96-94-92-80)29-13-35-97-95-93-81)38-46(50)48-40-54-56(42-52(48)66)88-62(70(54)32-10-4-8-18-64(78)90-72-58(74)24-25-59(72)75)16-6-3-7-17-63-71(33-11-5-9-19-65(79)91-73-60(76)26-27-61(73)77)55-41-49-47-39-45(21-23-51(47)67(2)53(49)43-57(55)89-63)69(30-14-36-98(82,83)84)31-15-37-99(85,86)87/h3,6-7,16-17,20-23,38-43H,4-5,8-15,18-19,24-37H2,1-2H3,(H3-,80,81,82,83,84,85,86,87)/p+1.
What are the key properties of 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid has a molecular weight of 1450.63 g/mol, XLogP of 9.74, 39 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1E,3E,5Z)-5-[6-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 20610618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).