(4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid

C50H67N6O16S3+ — CID 173479476

About (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid

(4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid (PubChem CID 173479476) has the molecular formula C50H67N6O16S3+ and a molecular weight of 1104.31 g/mol. Its IUPAC name is (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid.

Molecular Properties

• Compound Name: (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid
• PubChem CID: 173479476
• Molecular Formula: C50H67N6O16S3+
• Molecular Weight: 1104.31 g/mol
• Exact Mass: 1103.38
• IUPAC Name: (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid
• SMILES: CC1(C)C2=[N+](CCCCCC(=O)NCC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)NC(=O)CCCCCC3(C)/C(=C\C=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(SOOO)cc21
• InChI: InChI=1S/C50H66N6O16S3/c1-49(2)36-31-34(73-72-71-63)20-22-39(36)54-28-12-6-8-17-43(57)52-33-38(48(62)51-27-11-5-9-19-47(61)70-56-45(59)24-25-46(56)60)53-44(58)18-7-4-10-26-50(3)37-32-35(75(67,68)69)21-23-40(37)55(29-14-30-74(64,65)66)42(50)16-13-15-41(49)54/h13,15-16,20-23,31-32,38H,4-12,14,17-19,24-30,33H2,1-3H3,(H5-,51,52,53,57,58,62,63,64,65,66,67,68,69)/p+1
• InChIKey: VFPILTOENCCDTC-UHFFFAOYSA-O
• XLogP: 5.64
• TPSA: 304.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.31
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid?

The IUPAC name of (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid (CID 173479476) is (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid.

What is the SMILES notation for (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid?

The canonical SMILES for (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid is CC1(C)C2=[N+](CCCCCC(=O)NCC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)NC(=O)CCCCCC3(C)/C(=C\C=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(SOOO)cc21.

What is the InChIKey of (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid?

The InChIKey is VFPILTOENCCDTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H66N6O16S3/c1-49(2)36-31-34(73-72-71-63)20-22-39(36)54-28-12-6-8-17-43(57)52-33-38(48(62)51-27-11-5-9-19-47(61)70-56-45(59)24-25-46(56)60)53-44(58)18-7-4-10-26-50(3)37-32-35(75(67,68)69)21-23-40(37)55(29-14-30-74(64,65)66)42(50)16-13-15-41(49)54/h13,15-16,20-23,31-32,38H,4-12,14,17-19,24-30,33H2,1-3H3,(H5-,51,52,53,57,58,62,63,64,65,66,67,68,69)/p+1.

What are the key properties of (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid?

(4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid has a molecular weight of 1104.31 g/mol, XLogP of 5.64, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid is sourced from PubChem (CID 173479476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).