disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide

C22H24N2Na2O9S3 — CID 162136543

About disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide

disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide (PubChem CID 162136543) has the molecular formula C22H24N2Na2O9S3 and a molecular weight of 602.62 g/mol. Its IUPAC name is disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide
• PubChem CID: 162136543
• Molecular Formula: C22H24N2Na2O9S3
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.04
• IUPAC Name: disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide
• SMILES: CCN(CCCCCC(=O)CN)c1ccc2cc(-c3[c-]cc(S(=O)(=O)[O-])s3)c(=O)oc2c1.O=S(=O)=O.[Na+].[Na+]
• InChI: InChI=1S/C22H25N2O6S2.2Na.O3S/c1-2-24(11-5-3-4-6-17(25)14-23)16-8-7-15-12-18(22(26)30-19(15)13-16)20-9-10-21(31-20)32(27,28)29;;;1-4(2)3/h7-8,10,12-13H,2-6,11,14,23H2,1H3,(H,27,28,29);;;/q-1;2*+1;/p-1
• InChIKey: REKGKBJBXIGYQO-UHFFFAOYSA-M
• XLogP: -3.86
• TPSA: 184.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide?

The IUPAC name of disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide (CID 162136543) is disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide.

What is the SMILES notation for disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide?

The canonical SMILES for disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide is CCN(CCCCCC(=O)CN)c1ccc2cc(-c3[c-]cc(S(=O)(=O)[O-])s3)c(=O)oc2c1.O=S(=O)=O.[Na+].[Na+].

What is the InChIKey of disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide?

The InChIKey is REKGKBJBXIGYQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N2O6S2.2Na.O3S/c1-2-24(11-5-3-4-6-17(25)14-23)16-8-7-15-12-18(22(26)30-19(15)13-16)20-9-10-21(31-20)32(27,28)29;;;1-4(2)3/h7-8,10,12-13H,2-6,11,14,23H2,1H3,(H,27,28,29);;;/q-1;2*+1;/p-1.

What are the key properties of disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide?

disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide has a molecular weight of 602.62 g/mol, XLogP of -3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[7-[(7-amino-6-oxoheptyl)-ethylamino]-2-oxochromen-3-yl]-3H-thiophen-3-ide-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 162136543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).