4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid

C64H84N5O23S2+ — CID 174243085

About 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid

4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid (PubChem CID 174243085) has the molecular formula C64H84N5O23S2+ and a molecular weight of 1355.52 g/mol. Its IUPAC name is 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid
• PubChem CID: 174243085
• Molecular Formula: C64H84N5O23S2+
• Molecular Weight: 1355.52 g/mol
• Exact Mass: 1354.50
• IUPAC Name: 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21
• InChI: InChI=1S/C64H83N5O23S2/c1-63(2)43-31-39(61(83)65-33-47(72)56(79)58(81)49(74)35-70)14-22-45(43)67(28-7-5-6-13-55(78)92-69-53(76)26-27-54(69)77)51(63)24-16-37-11-10-12-38(60(37)91-41-18-20-42(21-19-41)94(88,89)90)17-25-52-64(3,4)44-32-40(15-23-46(44)68(52)29-8-9-30-93(85,86)87)62(84)66-34-48(73)57(80)59(82)50(75)36-71/h14-25,31-32,47-50,56-59,70-75,79-82H,5-13,26-30,33-36H2,1-4H3,(H3-,65,66,83,84,85,86,87,88,89,90)/p+1/t47-,48-,49+,50+,56+,57+,58+,59+/m0/s1
• InChIKey: UEWFVQZAMDCUPJ-UHQONRBVSA-O
• XLogP: 1.16
• TPSA: 448.40 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.52
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid?

The IUPAC name of 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid (CID 174243085) is 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid.

What is the SMILES notation for 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid?

The canonical SMILES for 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21.

What is the InChIKey of 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid?

The InChIKey is UEWFVQZAMDCUPJ-UHQONRBVSA-O. The full InChI is InChI=1S/C64H83N5O23S2/c1-63(2)43-31-39(61(83)65-33-47(72)56(79)58(81)49(74)35-70)14-22-45(43)67(28-7-5-6-13-55(78)92-69-53(76)26-27-54(69)77)51(63)24-16-37-11-10-12-38(60(37)91-41-18-20-42(21-19-41)94(88,89)90)17-25-52-64(3,4)44-32-40(15-23-46(44)68(52)29-8-9-30-93(85,86)87)62(84)66-34-48(73)57(80)59(82)50(75)36-71/h14-25,31-32,47-50,56-59,70-75,79-82H,5-13,26-30,33-36H2,1-4H3,(H3-,65,66,83,84,85,86,87,88,89,90)/p+1/t47-,48-,49+,50+,56+,57+,58+,59+/m0/s1.

What are the key properties of 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid?

4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid has a molecular weight of 1355.52 g/mol, XLogP of 1.16, 32 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid is sourced from PubChem (CID 174243085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).