pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate

C40H22N7Na5O15S3 — CID 59264217

IUPACpentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate
SMILESCn1c(=O)c(C(=O)c2cccc(S(=O)(=O)[O-])c2)c2c3c(c(Nc4cc(Nc5nc([O-])nc(Nc6ccccc6C(=O)[O-])n5)c(S(=O)(=O)[O-])cc4SOO[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H27N7O15S3.5Na/c1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)64(55,56)57)41-25-16-26(29(65(58,59)60)17-28(25)63-62-61-54)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52;;;;;/h2-17,41,54H,1H3,(H,51,52)(H,55,56,57)(H,58,59,60)(H3,42,43,44,45,46,53);;;;;/q;5*+1/p-5
InChIKeySJRKCFUXJKMOLA-UHFFFAOYSA-I
MW1051.80 g/mol
LogP-13.11
Rot. Bonds14

About pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate

pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 59264217) has the molecular formula C40H22N7Na5O15S3 and a molecular weight of 1051.80 g/mol. Its IUPAC name is pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namepentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID59264217
Molecular FormulaC40H22N7Na5O15S3
Molecular Weight1051.80 g/mol
Exact Mass1050.98
IUPAC Namepentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate
SMILESCn1c(=O)c(C(=O)c2cccc(S(=O)(=O)[O-])c2)c2c3c(c(Nc4cc(Nc5nc([O-])nc(Nc6ccccc6C(=O)[O-])n5)c(S(=O)(=O)[O-])cc4SOO[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H27N7O15S3.5Na/c1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)64(55,56)57)41-25-16-26(29(65(58,59)60)17-28(25)63-62-61-54)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52;;;;;/h2-17,41,54H,1H3,(H,51,52)(H,55,56,57)(H,58,59,60)(H3,42,43,44,45,46,53);;;;;/q;5*+1/p-5
InChIKeySJRKCFUXJKMOLA-UHFFFAOYSA-I
XLogP-13.11
TPSA350.01 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.80
LogP ≤ 5-13.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate (CID 59264217) is pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate is Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)[O-])c2)c2c3c(c(Nc4cc(Nc5nc([O-])nc(Nc6ccccc6C(=O)[O-])n5)c(S(=O)(=O)[O-])cc4SOO[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is SJRKCFUXJKMOLA-UHFFFAOYSA-I. The full InChI is InChI=1S/C40H27N7O15S3.5Na/c1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)64(55,56)57)41-25-16-26(29(65(58,59)60)17-28(25)63-62-61-54)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52;;;;;/h2-17,41,54H,1H3,(H,51,52)(H,55,56,57)(H,58,59,60)(H3,42,43,44,45,46,53);;;;;/q;5*+1/p-5.
What are the key properties of pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate?
pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1051.80 g/mol, XLogP of -13.11, 14 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfonatobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-oxidoperoxysulfanyl-2-sulfonatoanilino]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 59264217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).