39-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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

C50H66N5O15S3+ — CID 91235722

About 39-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 91235722) has the molecular formula C50H66N5O15S3+ and a molecular weight of 1073.30 g/mol. Its IUPAC name is 39-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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: 91235722
• Molecular Formula: C50H66N5O15S3+
• Molecular Weight: 1073.30 g/mol
• Exact Mass: 1072.37
• IUPAC Name: 39-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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)On2c(O)ccc2O)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/C50H65N5O15S3/c1-49(28-13-5-11-20-48(60)70-55-46(58)25-26-47(55)59)38-34-36(72(64,65)66)21-23-40(38)53-31-14-6-10-19-45(57)52-30-29-51-44(56)18-9-4-12-27-50(2)39-35-37(73(67,68)69)22-24-41(39)54(32-15-33-71(61,62)63)43(50)17-8-3-7-16-42(49)53/h3,7-8,16-17,21-26,34-35H,4-6,9-15,18-20,27-33H2,1-2H3,(H6-,51,52,56,57,58,59,61,62,63,64,65,66,67,68,69)/p+1
• InChIKey: CPVODPSHGDKBIP-UHFFFAOYSA-O
• XLogP: 6.16
• TPSA: 299.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.30
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 91235722) is 39-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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)On2c(O)ccc2O)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-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 CPVODPSHGDKBIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H65N5O15S3/c1-49(28-13-5-11-20-48(60)70-55-46(58)25-26-47(55)59)38-34-36(72(64,65)66)21-23-40(38)53-31-14-6-10-19-45(57)52-30-29-51-44(56)18-9-4-12-27-50(2)39-35-37(73(67,68)69)22-24-41(39)54(32-15-33-71(61,62)63)43(50)17-8-3-7-16-42(49)53/h3,7-8,16-17,21-26,34-35H,4-6,9-15,18-20,27-33H2,1-2H3,(H6-,51,52,56,57,58,59,61,62,63,64,65,66,67,68,69)/p+1.

What are the key properties of 39-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 1073.30 g/mol, XLogP of 6.16, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 39-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 91235722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).