dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)

C109H70N12Na12O42S9 — CID 161240727

About dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)

dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide) (PubChem CID 161240727) has the molecular formula C109H70N12Na12O42S9 and a molecular weight of 2784.28 g/mol. Its IUPAC name is dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide).

Molecular Properties

• Compound Name: dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)
• PubChem CID: 161240727
• Molecular Formula: C109H70N12Na12O42S9
• Molecular Weight: 2784.28 g/mol
• Exact Mass: 2782.00
• IUPAC Name: dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)
• SMILES: Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(Cc5nc([O-])nc(Nc6ccccc6C(=O)[O-])n5)c4)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(NC(=O)CNCCCCCC(=O)[O-])c4)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])cc4)ccc31)C(=O)c1ccccc1-2.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C41H26N6O9S.C38H32N4O9S.C30H18N2O6S.12Na.6O3S/c1-47-29-17-16-28(33-34(29)32(24-11-5-6-12-25(24)37(33)49)35(38(47)50)36(48)21-9-3-2-4-10-21)42-23-15-18-30(57(54,55)56)22(19-23)20-31-44-40(46-41(53)45-31)43-27-14-8-7-13-26(27)39(51)52;1-42-28-17-16-26(40-23-15-18-29(52(49,50)51)27(20-23)41-30(43)21-39-19-9-3-6-14-31(44)45)33-34(28)32(24-12-7-8-13-25(24)37(33)47)35(38(42)48)36(46)22-10-4-2-5-11-22;1-32-23-16-15-22(31-18-11-13-19(14-12-18)39(36,37)38)25-26(23)24(20-9-5-6-10-21(20)29(25)34)27(30(32)35)28(33)17-7-3-2-4-8-17;;;;;;;;;;;;;6*1-4(2)3/h2-3,5-14,16-19,42H,20H2,1H3,(H,51,52)(H,54,55,56)(H2,43,44,45,46,53);2,4,7-8,10-13,16-18,20,39-40H,3,6,9,14,19,21H2,1H3,(H,41,43)(H,44,45)(H,49,50,51);2-3,5-11,13-16,31H,1H3,(H,36,37,38);;;;;;;;;;;;;;;;;;/q3*-2;12*+1;;;;;;/p-6
• InChIKey: QONOFAGYKCTTRI-UHFFFAOYSA-H
• XLogP: -31.49
• TPSA: 878.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 53
• Rotatable Bonds: 29
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2784.28
LogP ≤ 5	-31.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)?

The IUPAC name of dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide) (CID 161240727) is dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide).

What is the SMILES notation for dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)?

The canonical SMILES for dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide) is Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(Cc5nc([O-])nc(Nc6ccccc6C(=O)[O-])n5)c4)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])c(NC(=O)CNCCCCCC(=O)[O-])c4)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2c[c-]ccc2)c2c3c(c(Nc4[c-]cc(S(=O)(=O)[O-])cc4)ccc31)C(=O)c1ccccc1-2.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)?

The InChIKey is QONOFAGYKCTTRI-UHFFFAOYSA-H. The full InChI is InChI=1S/C41H26N6O9S.C38H32N4O9S.C30H18N2O6S.12Na.6O3S/c1-47-29-17-16-28(33-34(29)32(24-11-5-6-12-25(24)37(33)49)35(38(47)50)36(48)21-9-3-2-4-10-21)42-23-15-18-30(57(54,55)56)22(19-23)20-31-44-40(46-41(53)45-31)43-27-14-8-7-13-26(27)39(51)52;1-42-28-17-16-26(40-23-15-18-29(52(49,50)51)27(20-23)41-30(43)21-39-19-9-3-6-14-31(44)45)33-34(28)32(24-12-7-8-13-25(24)37(33)47)35(38(42)48)36(46)22-10-4-2-5-11-22;1-32-23-16-15-22(31-18-11-13-19(14-12-18)39(36,37)38)25-26(23)24(20-9-5-6-10-21(20)29(25)34)27(30(32)35)28(33)17-7-3-2-4-8-17;;;;;;;;;;;;;6*1-4(2)3/h2-3,5-14,16-19,42H,20H2,1H3,(H,51,52)(H,54,55,56)(H2,43,44,45,46,53);2,4,7-8,10-13,16-18,20,39-40H,3,6,9,14,19,21H2,1H3,(H,41,43)(H,44,45)(H,49,50,51);2-3,5-11,13-16,31H,1H3,(H,36,37,38);;;;;;;;;;;;;;;;;;/q3*-2;12*+1;;;;;;/p-6.

What are the key properties of dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide)?

dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide) has a molecular weight of 2784.28 g/mol, XLogP of -31.49, 29 rotatable bonds, 6 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for dodecasodium;4-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-5-ide-1-sulfonate;6-[[2-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]amino]-2-oxoethyl]amino]hexanoate;2-[[4-[[5-[[16-(benzoyl)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfonatobenzene-4-id-1-yl]methyl]-6-oxido-1,3,5-triazin-2-yl]amino]benzoate;hexakis(sulfur trioxide) is sourced from PubChem (CID 161240727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).