2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid

C28H44N4O12S2 — CID 159684970

About 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid

2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid (PubChem CID 159684970) has the molecular formula C28H44N4O12S2 and a molecular weight of 692.81 g/mol. Its IUPAC name is 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid.

Molecular Properties

• Compound Name: 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid
• PubChem CID: 159684970
• Molecular Formula: C28H44N4O12S2
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.24
• IUPAC Name: 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid
• SMILES: CN1CCN(C(CCC(=O)CCCS(=O)(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)CCCS(=O)(=O)O)C(=O)O)CC1
• InChI: InChI=1S/C28H44N4O12S2/c1-30-13-15-31(25(27(35)36)11-9-23(33)7-3-17-45(39,40)41)19-21-5-2-6-22(29-21)20-32(16-14-30)26(28(37)38)12-10-24(34)8-4-18-46(42,43)44/h2,5-6,25-26H,3-4,7-20H2,1H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)
• InChIKey: MJWISZIULJCXKQ-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 240.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid?

The IUPAC name of 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid (CID 159684970) is 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid.

What is the SMILES notation for 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid?

The canonical SMILES for 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid is CN1CCN(C(CCC(=O)CCCS(=O)(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)CCCS(=O)(=O)O)C(=O)O)CC1.

What is the InChIKey of 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid?

The InChIKey is MJWISZIULJCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O12S2/c1-30-13-15-31(25(27(35)36)11-9-23(33)7-3-17-45(39,40)41)19-21-5-2-6-22(29-21)20-32(16-14-30)26(28(37)38)12-10-24(34)8-4-18-46(42,43)44/h2,5-6,25-26H,3-4,7-20H2,1H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44).

What are the key properties of 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid?

2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid has a molecular weight of 692.81 g/mol, XLogP of 0.57, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid is sourced from PubChem (CID 159684970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).