3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium

C36H42N3O12S+ — CID 121366839

About 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium

3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium (PubChem CID 121366839) has the molecular formula C36H42N3O12S+ and a molecular weight of 740.81 g/mol. Its IUPAC name is 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium
• PubChem CID: 121366839
• Molecular Formula: C36H42N3O12S+
• Molecular Weight: 740.81 g/mol
• Exact Mass: 740.25
• IUPAC Name: 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium
• SMILES: C[N+](CCCNC(=O)CCCC(=O)O)(CCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)CCCS(=O)(=O)O
• InChI: InChI=1S/C36H41N3O12S/c1-39(18-5-19-52(47,48)49,16-3-14-37-32(42)6-2-7-33(43)44)17-4-15-38-34(45)23-8-11-27-26(20-23)35(46)51-36(27)28-12-9-24(40)21-30(28)50-31-22-25(41)10-13-29(31)36/h8-13,20-22H,2-7,14-19H2,1H3,(H5-,37,38,40,41,42,43,44,45,47,48,49)/p+1
• InChIKey: NRKGLGNXUUSZQW-UHFFFAOYSA-O
• XLogP: 3.27
• TPSA: 225.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.81
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium?

The IUPAC name of 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium (CID 121366839) is 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium.

What is the SMILES notation for 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium?

The canonical SMILES for 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium is C[N+](CCCNC(=O)CCCC(=O)O)(CCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)CCCS(=O)(=O)O.

What is the InChIKey of 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium?

The InChIKey is NRKGLGNXUUSZQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41N3O12S/c1-39(18-5-19-52(47,48)49,16-3-14-37-32(42)6-2-7-33(43)44)17-4-15-38-34(45)23-8-11-27-26(20-23)35(46)51-36(27)28-12-9-24(40)21-30(28)50-31-22-25(41)10-13-29(31)36/h8-13,20-22H,2-7,14-19H2,1H3,(H5-,37,38,40,41,42,43,44,45,47,48,49)/p+1.

What are the key properties of 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium?

3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium has a molecular weight of 740.81 g/mol, XLogP of 3.27, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-carboxybutanoylamino)propyl-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]propyl]-methyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 121366839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).