1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid

C51H76N3O15S3+ — CID 123710484

About 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid

1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid (PubChem CID 123710484) has the molecular formula C51H76N3O15S3+ and a molecular weight of 1067.38 g/mol. Its IUPAC name is 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid
• PubChem CID: 123710484
• Molecular Formula: C51H76N3O15S3+
• Molecular Weight: 1067.38 g/mol
• Exact Mass: 1066.44
• IUPAC Name: 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid
• SMILES: COCCC1(C)C(=CC=CC2=[N+](C(C)(C)CCOC(C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)N(C(C)(C)CCOC(C)(C)CCCON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C51H75N3O15S3/c1-46(2,3)67-31-26-47(4,5)52-40-20-18-36(71(60,61)62)34-38(40)50(10,25-15-33-70(57,58)59)42(52)16-13-17-43-51(11,28-30-66-12)39-35-37(72(63,64)65)19-21-41(39)53(43)48(6,7)27-32-68-49(8,9)24-14-29-69-54-44(55)22-23-45(54)56/h13,16-21,34-35H,14-15,22-33H2,1-12H3,(H2-,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: RFIQDBVXKMGYTM-UHFFFAOYSA-O
• XLogP: 8.27
• TPSA: 243.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.38
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid?

The IUPAC name of 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid (CID 123710484) is 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid.

What is the SMILES notation for 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid?

The canonical SMILES for 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid is COCCC1(C)C(=CC=CC2=[N+](C(C)(C)CCOC(C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)N(C(C)(C)CCOC(C)(C)CCCON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid?

The InChIKey is RFIQDBVXKMGYTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H75N3O15S3/c1-46(2,3)67-31-26-47(4,5)52-40-20-18-36(71(60,61)62)34-38(40)50(10,25-15-33-70(57,58)59)42(52)16-13-17-43-51(11,28-30-66-12)39-35-37(72(63,64)65)19-21-41(39)53(43)48(6,7)27-32-68-49(8,9)24-14-29-69-54-44(55)22-23-45(54)56/h13,16-21,34-35H,14-15,22-33H2,1-12H3,(H2-,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid?

1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid has a molecular weight of 1067.38 g/mol, XLogP of 8.27, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid is sourced from PubChem (CID 123710484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).