(2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate

C51H68N6O16S3 — CID 58654827

About (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate

(2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate (PubChem CID 58654827) has the molecular formula C51H68N6O16S3 and a molecular weight of 1117.33 g/mol. Its IUPAC name is (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate.

Molecular Properties

• Compound Name: (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate
• PubChem CID: 58654827
• Molecular Formula: C51H68N6O16S3
• Molecular Weight: 1117.33 g/mol
• Exact Mass: 1116.39
• IUPAC Name: (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate
• SMILES: CC1(C)C2=[N+](CCCCCCC(=O)NCC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)NC(=O)CCCCCC3(C)/C(=C/C=C/2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C51H68N6O16S3/c1-50(2)37-32-35(75(67,68)69)21-23-40(37)55-29-13-5-4-8-18-44(58)53-34-39(49(63)52-28-12-7-10-20-48(62)73-57-46(60)25-26-47(57)61)54-45(59)19-9-6-11-27-51(3)38-33-36(76(70,71)72)22-24-41(38)56(30-15-31-74(64,65)66)43(51)17-14-16-42(50)55/h14,16-17,21-24,32-33,39H,4-13,15,18-20,25-31,34H2,1-3H3,(H5-,52,53,54,58,59,63,64,65,66,67,68,69,70,71,72)
• InChIKey: IJRVSGLDVKLJNS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 323.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.33
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate?

The IUPAC name of (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate (CID 58654827) is (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate.

What is the SMILES notation for (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate?

The canonical SMILES for (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate is CC1(C)C2=[N+](CCCCCCC(=O)NCC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)NC(=O)CCCCCC3(C)/C(=C/C=C/2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate?

The InChIKey is IJRVSGLDVKLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68N6O16S3/c1-50(2)37-32-35(75(67,68)69)21-23-40(37)55-29-13-5-4-8-18-44(58)53-34-39(49(63)52-28-12-7-10-20-48(62)73-57-46(60)25-26-47(57)61)54-45(59)19-9-6-11-27-51(3)38-33-36(76(70,71)72)22-24-41(38)56(30-15-31-74(64,65)66)43(51)17-14-16-42(50)55/h14,16-17,21-24,32-33,39H,4-13,15,18-20,25-31,34H2,1-3H3,(H5-,52,53,54,58,59,63,64,65,66,67,68,69,70,71,72).

What are the key properties of (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate?

(2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate has a molecular weight of 1117.33 g/mol, XLogP of 4.51, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate is sourced from PubChem (CID 58654827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).