3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium

C32H38N3O8S+ — CID 140741619

About 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium

3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium (PubChem CID 140741619) has the molecular formula C32H38N3O8S+ and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium
• PubChem CID: 140741619
• Molecular Formula: C32H38N3O8S+
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.24
• IUPAC Name: 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium
• SMILES: C[N+](CCCN)(CCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Cc2cc(O)ccc21)CCCS(=O)(=O)O
• InChI: InChI=1S/C32H37N3O8S/c1-35(13-2-11-33,15-4-16-44(40,41)42)14-3-12-34-30(38)21-5-8-29-26(20-21)31(39)43-32(29)27-9-6-24(36)18-22(27)17-23-19-25(37)7-10-28(23)32/h5-10,18-20H,2-4,11-17,33H2,1H3,(H3-,34,36,37,38,40,41,42)/p+1
• InChIKey: PFAKWMWZBIZOIW-UHFFFAOYSA-O
• XLogP: 2.66
• TPSA: 176.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium?

The IUPAC name of 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium (CID 140741619) is 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium.

What is the SMILES notation for 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium?

The canonical SMILES for 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium is C[N+](CCCN)(CCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Cc2cc(O)ccc21)CCCS(=O)(=O)O.

What is the InChIKey of 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium?

The InChIKey is PFAKWMWZBIZOIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37N3O8S/c1-35(13-2-11-33,15-4-16-44(40,41)42)14-3-12-34-30(38)21-5-8-29-26(20-21)31(39)43-32(29)27-9-6-24(36)18-22(27)17-23-19-25(37)7-10-28(23)32/h5-10,18-20H,2-4,11-17,33H2,1H3,(H3-,34,36,37,38,40,41,42)/p+1.

What are the key properties of 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium?

3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium has a molecular weight of 624.74 g/mol, XLogP of 2.66, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropyl-[3-[(2',7'-dihydroxy-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 140741619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).