4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate

C102H141N7O30S8 — CID 162084553

About 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate

4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 162084553) has the molecular formula C102H141N7O30S8 and a molecular weight of 2201.81 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 162084553
• Molecular Formula: C102H141N7O30S8
• Molecular Weight: 2201.81 g/mol
• Exact Mass: 2199.75
• IUPAC Name: 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(NCCCCCCCCCCC(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(SOOO)cc21.CC1(C)C(/C=C/C2=C(NCCCCCCCCCCC(=O)ON3C(=O)CCC3=O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(SOOO)cc21
• InChI: InChI=1S/C53H72N4O16S4.C49H69N3O14S4/c1-52(2)42-36-40(74-73-72-61)23-25-44(42)55(32-13-15-34-75(62,63)64)46(52)27-21-38-18-17-19-39(51(38)54-31-12-10-8-6-5-7-9-11-20-50(60)71-57-48(58)29-30-49(57)59)22-28-47-53(3,4)43-37-41(77(68,69)70)24-26-45(43)56(47)33-14-16-35-76(65,66)67;1-48(2)40-34-38(67-66-65-55)23-25-42(40)51(30-13-15-32-68(56,57)58)44(48)27-21-36-18-17-19-37(47(36)50-29-12-10-8-6-5-7-9-11-20-46(53)54)22-28-45-49(3,4)41-35-39(70(62,63)64)24-26-43(41)52(45)31-14-16-33-69(59,60)61/h21-28,36-37H,5-20,29-35H2,1-4H3,(H4,61,62,63,64,65,66,67,68,69,70);21-28,34-35H,5-20,29-33H2,1-4H3,(H5,53,54,55,56,57,58,59,60,61,62,63,64)/b39-22+,47-28+;37-22+,45-28+
• InChIKey: ZCUBPHAHRRUJKD-OGLGKLGKSA-N
• XLogP: 18.56
• TPSA: 546.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 59
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.81
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate (CID 162084553) is 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(NCCCCCCCCCCC(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(SOOO)cc21.CC1(C)C(/C=C/C2=C(NCCCCCCCCCCC(=O)ON3C(=O)CCC3=O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(SOOO)cc21.

What is the InChIKey of 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate?

The InChIKey is ZCUBPHAHRRUJKD-OGLGKLGKSA-N. The full InChI is InChI=1S/C53H72N4O16S4.C49H69N3O14S4/c1-52(2)42-36-40(74-73-72-61)23-25-44(42)55(32-13-15-34-75(62,63)64)46(52)27-21-38-18-17-19-39(51(38)54-31-12-10-8-6-5-7-9-11-20-50(60)71-57-48(58)29-30-49(57)59)22-28-47-53(3,4)43-37-41(77(68,69)70)24-26-45(43)56(47)33-14-16-35-76(65,66)67;1-48(2)40-34-38(67-66-65-55)23-25-42(40)51(30-13-15-32-68(56,57)58)44(48)27-21-36-18-17-19-37(47(36)50-29-12-10-8-6-5-7-9-11-20-46(53)54)22-28-45-49(3,4)41-35-39(70(62,63)64)24-26-43(41)52(45)31-14-16-33-69(59,60)61/h21-28,36-37H,5-20,29-35H2,1-4H3,(H4,61,62,63,64,65,66,67,68,69,70);21-28,34-35H,5-20,29-33H2,1-4H3,(H5,53,54,55,56,57,58,59,60,61,62,63,64)/b39-22+,47-28+;37-22+,45-28+.

What are the key properties of 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate?

4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 2201.81 g/mol, XLogP of 18.56, 59 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(3E)-2-(10-carboxydecylamino)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]amino]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 162084553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).