6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid

C45H60N3O10S2+ — CID 173485027

About 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid

6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid (PubChem CID 173485027) has the molecular formula C45H60N3O10S2+ and a molecular weight of 867.12 g/mol. Its IUPAC name is 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid
• PubChem CID: 173485027
• Molecular Formula: C45H60N3O10S2+
• Molecular Weight: 867.12 g/mol
• Exact Mass: 866.37
• IUPAC Name: 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid
• SMILES: CC1(C)C2=[N+](CCCCCC(=O)CCCNC(=O)CCCCCC3(C)/C(=C/C=C/C=C2)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H59N3O10S2/c1-44(2)36-31-34(59(53,54)55)23-25-38(36)47-29-14-6-8-17-33(49)18-16-28-46-42(50)21-11-5-13-27-45(3)37-32-35(60(56,57)58)24-26-39(37)48(30-15-7-12-22-43(51)52)41(45)20-10-4-9-19-40(44)47/h4,9-10,19-20,23-26,31-32H,5-8,11-18,21-22,27-30H2,1-3H3,(H3-,46,50,51,52,53,54,55,56,57,58)/p+1
• InChIKey: NBPXNZCKYOFMFQ-UHFFFAOYSA-O
• XLogP: 7.97
• TPSA: 198.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.12
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid?

The IUPAC name of 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid (CID 173485027) is 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid.

What is the SMILES notation for 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid?

The canonical SMILES for 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid is CC1(C)C2=[N+](CCCCCC(=O)CCCNC(=O)CCCCCC3(C)/C(=C/C=C/C=C2)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid?

The InChIKey is NBPXNZCKYOFMFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H59N3O10S2/c1-44(2)36-31-34(59(53,54)55)23-25-38(36)47-29-14-6-8-17-33(49)18-16-28-46-42(50)21-11-5-13-27-45(3)37-32-35(60(56,57)58)24-26-39(37)48(30-15-7-12-22-43(51)52)41(45)20-10-4-9-19-40(44)47/h4,9-10,19-20,23-26,31-32H,5-8,11-18,21-22,27-30H2,1-3H3,(H3-,46,50,51,52,53,54,55,56,57,58)/p+1.

What are the key properties of 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid?

6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid has a molecular weight of 867.12 g/mol, XLogP of 7.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4E,6Z)-15,39,39-trimethyl-21,26-dioxo-12,36-disulfo-8,22-diaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,6,9(14),10,12,33(38),34,36-decaen-8-yl]hexanoic acid is sourced from PubChem (CID 173485027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).