2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid

C59H77N8O15S+3 — CID 91384568

About 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid

2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid (PubChem CID 91384568) has the molecular formula C59H77N8O15S+3 and a molecular weight of 1170.37 g/mol. Its IUPAC name is 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid
• PubChem CID: 91384568
• Molecular Formula: C59H77N8O15S+3
• Molecular Weight: 1170.37 g/mol
• Exact Mass: 1169.52
• IUPAC Name: 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid
• SMILES: O=CCCCCCCCCCCNC(=O)C(CCCCNC(=O)CCN=S=C=Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)C[N+]12CC[N+]3(CC(=O)O)CCC(CC(=O)O)CC[N+](CC(=O)O)(CC1)C32
• InChI: InChI=1S/C59H74N8O15S/c68-31-11-7-5-3-1-2-4-6-9-23-61-56(79)48(64-52(72)36-67-29-27-65(37-54(75)76)25-20-40(32-53(73)74)21-26-66(28-30-67,58(65)67)38-55(77)78)12-8-10-22-60-51(71)19-24-63-83-39-62-41-13-16-45-44(33-41)57(80)82-59(45)46-17-14-42(69)34-49(46)81-50-35-43(70)15-18-47(50)59/h13-18,31,33-35,40,48,58H,1-12,19-30,32,36-38H2,(H5-3,60,61,64,69,70,71,72,73,74,75,76,77,78,79)/p+3
• InChIKey: REFNDOGSFJBZDJ-UHFFFAOYSA-Q
• XLogP: 5.27
• TPSA: 316.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1170.37
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid?

The IUPAC name of 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid (CID 91384568) is 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid.

What is the SMILES notation for 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid?

The canonical SMILES for 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid is O=CCCCCCCCCCCNC(=O)C(CCCCNC(=O)CCN=S=C=Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)C[N+]12CC[N+]3(CC(=O)O)CCC(CC(=O)O)CC[N+](CC(=O)O)(CC1)C32.

What is the InChIKey of 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid?

The InChIKey is REFNDOGSFJBZDJ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C59H74N8O15S/c68-31-11-7-5-3-1-2-4-6-9-23-61-56(79)48(64-52(72)36-67-29-27-65(37-54(75)76)25-20-40(32-53(73)74)21-26-66(28-30-67,58(65)67)38-55(77)78)12-8-10-22-60-51(71)19-24-63-83-39-62-41-13-16-45-44(33-41)57(80)82-59(45)46-17-14-42(69)34-49(46)81-50-35-43(70)15-18-47(50)59/h13-18,31,33-35,40,48,58H,1-12,19-30,32,36-38H2,(H5-3,60,61,64,69,70,71,72,73,74,75,76,77,78,79)/p+3.

What are the key properties of 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid?

2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid has a molecular weight of 1170.37 g/mol, XLogP of 5.27, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,7-bis(carboxymethyl)-4-[2-[[6-[3-[[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)iminomethylidene-λ4-sulfanylidene]amino]propanoylamino]-1-oxo-1-(11-oxoundecylamino)hexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazoniatricyclo[5.5.1.04,13]tridecan-10-yl]acetic acid is sourced from PubChem (CID 91384568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).