sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate

C40H31N2NaO7S — CID 59979959

About sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate

sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate (PubChem CID 59979959) has the molecular formula C40H31N2NaO7S and a molecular weight of 706.75 g/mol. Its IUPAC name is sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate
• PubChem CID: 59979959
• Molecular Formula: C40H31N2NaO7S
• Molecular Weight: 706.75 g/mol
• Exact Mass: 706.17
• IUPAC Name: sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate
• SMILES: CCCCCc1ccc(Oc2cc(Nc3ccc(S(=O)(=O)[O-])cc3)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1.[Na+]
• InChI: InChI=1S/C40H32N2O7S.Na/c1-2-3-5-10-24-15-19-27(20-16-24)49-32-23-31(41-26-17-21-28(22-18-26)50(46,47)48)34-35-33(29-13-8-9-14-30(29)39(34)44)36(40(45)42-37(32)35)38(43)25-11-6-4-7-12-25;/h4,6-9,11-23,41H,2-3,5,10H2,1H3,(H,42,45)(H,46,47,48);/q;+1/p-1
• InChIKey: IWNVMPKZUIOGTH-UHFFFAOYSA-M
• XLogP: 5.15
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.75
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate?

The IUPAC name of sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate (CID 59979959) is sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate.

What is the SMILES notation for sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate?

The canonical SMILES for sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate is CCCCCc1ccc(Oc2cc(Nc3ccc(S(=O)(=O)[O-])cc3)c3c4c(c(C(=O)c5ccccc5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1.[Na+].

What is the InChIKey of sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate?

The InChIKey is IWNVMPKZUIOGTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H32N2O7S.Na/c1-2-3-5-10-24-15-19-27(20-16-24)49-32-23-31(41-26-17-21-28(22-18-26)50(46,47)48)34-35-33(29-13-8-9-14-30(29)39(34)44)36(40(45)42-37(32)35)38(43)25-11-6-4-7-12-25;/h4,6-9,11-23,41H,2-3,5,10H2,1H3,(H,42,45)(H,46,47,48);/q;+1/p-1.

What are the key properties of sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate?

sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate has a molecular weight of 706.75 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate is sourced from PubChem (CID 59979959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).