3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

C47H49N8O8S+ — CID 137293882

About 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 137293882) has the molecular formula C47H49N8O8S+ and a molecular weight of 886.02 g/mol. Its IUPAC name is 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• PubChem CID: 137293882
• Molecular Formula: C47H49N8O8S+
• Molecular Weight: 886.02 g/mol
• Exact Mass: 885.34
• IUPAC Name: 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
• SMILES: Cc1nc2ncc(CNc3ccc(C(=O)NCCCCCCNC(=O)c4cc(C)c(OC(=O)c5c6ccccc6[n+](CCCS(=O)(=O)O)c6ccccc56)c(C)c4)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C47H48N8O8S/c1-29-25-33(26-30(2)42(29)63-47(59)40-36-13-6-8-15-38(36)55(23-12-24-64(60,61)62)39-16-9-7-14-37(39)40)45(57)49-22-11-5-4-10-21-48-44(56)32-17-19-34(20-18-32)50-27-35-28-51-43-41(54-35)46(58)53-31(3)52-43/h6-9,13-20,25-26,28H,4-5,10-12,21-24,27H2,1-3H3,(H4-,48,49,50,51,52,53,56,57,58,60,61,62)/p+1
• InChIKey: VOTUKNKQPUQFCU-UHFFFAOYSA-O
• XLogP: 6.06
• TPSA: 226.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.02
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (CID 137293882) is 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is Cc1nc2ncc(CNc3ccc(C(=O)NCCCCCCNC(=O)c4cc(C)c(OC(=O)c5c6ccccc6[n+](CCCS(=O)(=O)O)c6ccccc56)c(C)c4)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

The InChIKey is VOTUKNKQPUQFCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H48N8O8S/c1-29-25-33(26-30(2)42(29)63-47(59)40-36-13-6-8-15-38(36)55(23-12-24-64(60,61)62)39-16-9-7-14-37(39)40)45(57)49-22-11-5-4-10-21-48-44(56)32-17-19-34(20-18-32)50-27-35-28-51-43-41(54-35)46(58)53-31(3)52-43/h6-9,13-20,25-26,28H,4-5,10-12,21-24,27H2,1-3H3,(H4-,48,49,50,51,52,53,56,57,58,60,61,62)/p+1.

What are the key properties of 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?

3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 886.02 g/mol, XLogP of 6.06, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 137293882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).