(1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate

C48H67N6O11S2+ — CID 59180932

About (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate

(1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate (PubChem CID 59180932) has the molecular formula C48H67N6O11S2+ and a molecular weight of 968.23 g/mol. Its IUPAC name is (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate.

Molecular Properties

• Compound Name: (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate
• PubChem CID: 59180932
• Molecular Formula: C48H67N6O11S2+
• Molecular Weight: 968.23 g/mol
• Exact Mass: 967.43
• IUPAC Name: (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate
• SMILES: CC1(C)/C2=C\C=C\C=C\C3=[N+](CCCCCC(=O)NCCCCC(C(=O)NCCCCCC(=O)O)NC(=O)CCCCCN2c2ccc(S(=O)(=O)[O-])cc21)c1ccc(S(=O)(=O)O)cc1[N+]3(C)C
• InChI: InChI=1S/C48H66N6O11S2/c1-48(2)37-33-35(66(60,61)62)25-27-39(37)52-31-17-8-11-22-44(56)51-38(47(59)50-30-15-6-13-24-46(57)58)19-14-16-29-49-43(55)21-10-7-18-32-53-40-28-26-36(67(63,64)65)34-41(40)54(3,4)45(53)23-12-5-9-20-42(48)52/h5,9,12,20,23,25-28,33-34,38H,6-8,10-11,13-19,21-22,24,29-32H2,1-4H3,(H4-2,49,50,51,55,56,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: FJSLRTQLZDGVFE-UHFFFAOYSA-O
• XLogP: 5.92
• TPSA: 242.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.23
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate?

The IUPAC name of (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate (CID 59180932) is (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate.

What is the SMILES notation for (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate?

The canonical SMILES for (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate is CC1(C)/C2=C\C=C\C=C\C3=[N+](CCCCCC(=O)NCCCCC(C(=O)NCCCCCC(=O)O)NC(=O)CCCCCN2c2ccc(S(=O)(=O)[O-])cc21)c1ccc(S(=O)(=O)O)cc1[N+]3(C)C.

What is the InChIKey of (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate?

The InChIKey is FJSLRTQLZDGVFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H66N6O11S2/c1-48(2)37-33-35(66(60,61)62)25-27-39(37)52-31-17-8-11-22-44(56)51-38(47(59)50-30-15-6-13-24-46(57)58)19-14-16-29-49-43(55)21-10-7-18-32-53-40-28-26-36(67(63,64)65)34-41(40)54(3,4)45(53)23-12-5-9-20-42(48)52/h5,9,12,20,23,25-28,33-34,38H,6-8,10-11,13-19,21-22,24,29-32H2,1-4H3,(H4-2,49,50,51,55,56,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate?

(1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate has a molecular weight of 968.23 g/mol, XLogP of 5.92, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E,5E)-27-(5-carboxypentylcarbamoyl)-8,8,42,42-tetramethyl-21,29-dioxo-11-sulfo-22,28,35-triaza-8,15-diazoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1,3,5,7(15),9(14),10,12,36(41),37,39-decaene-39-sulfonate is sourced from PubChem (CID 59180932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).