39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid

C51H68N5O14S3+ — CID 72536721

About 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid

39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid (PubChem CID 72536721) has the molecular formula C51H68N5O14S3+ and a molecular weight of 1071.33 g/mol. Its IUPAC name is 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid.

Molecular Properties

• Compound Name: 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid
• PubChem CID: 72536721
• Molecular Formula: C51H68N5O14S3+
• Molecular Weight: 1071.33 g/mol
• Exact Mass: 1070.39
• IUPAC Name: 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid
• SMILES: CC1(CCCCCC(=O)CN2C(=O)CCC2=O)C2=CC=CC=CC3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCCCC(=O)NCCNC(=O)CCCCCN2c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C51H67N5O14S3/c1-50(27-12-4-7-16-37(57)36-56-48(60)25-26-49(56)61)40-34-38(72(65,66)67)21-23-42(40)54-31-14-6-11-20-47(59)53-30-29-52-46(58)19-10-5-13-28-51(2)41-35-39(73(68,69)70)22-24-43(41)55(32-15-33-71(62,63)64)45(51)18-9-3-8-17-44(50)54/h3,8-9,17-18,21-24,34-35H,4-7,10-16,19-20,25-33,36H2,1-2H3,(H4-,52,53,58,59,62,63,64,65,66,67,68,69,70)/p+1
• InChIKey: GARJBRKRGCLNPW-UHFFFAOYSA-O
• XLogP: 6.01
• TPSA: 282.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.33
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid?

The IUPAC name of 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid (CID 72536721) is 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid.

What is the SMILES notation for 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid?

The canonical SMILES for 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid is CC1(CCCCCC(=O)CN2C(=O)CCC2=O)C2=CC=CC=CC3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCCCC(=O)NCCNC(=O)CCCCCN2c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid?

The InChIKey is GARJBRKRGCLNPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H67N5O14S3/c1-50(27-12-4-7-16-37(57)36-56-48(60)25-26-49(56)61)40-34-38(72(65,66)67)21-23-42(40)54-31-14-6-11-20-47(59)53-30-29-52-46(58)19-10-5-13-28-51(2)41-35-39(73(68,69)70)22-24-43(41)55(32-15-33-71(62,63)64)45(51)18-9-3-8-17-44(50)54/h3,8-9,17-18,21-24,34-35H,4-7,10-16,19-20,25-33,36H2,1-2H3,(H4-,52,53,58,59,62,63,64,65,66,67,68,69,70)/p+1.

What are the key properties of 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid?

39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid has a molecular weight of 1071.33 g/mol, XLogP of 6.01, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 39-[7-(2,5-dioxopyrrolidin-1-yl)-6-oxoheptyl]-15,39-dimethyl-21,26-dioxo-8-(3-sulfopropyl)-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaene-12,36-disulfonic acid is sourced from PubChem (CID 72536721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).