sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide

C32H24N9NaO12S3 — CID 159750241

IUPACsodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide
SMILESCn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6[c-]ccc(S(=O)(=O)ON)c6)n5)ccc4S(=O)(=O)ON)ccc31)C(=O)c1ccccc1-2.O=S(=O)=O.[Na+]
InChIInChI=1S/C32H24N9O9S2.Na.O3S/c1-41-24-11-10-22(28-27(24)21(15-26(41)42)19-7-2-3-8-20(19)29(28)43)37-23-14-17(9-12-25(23)52(47,48)50-34)36-31-38-30(39-32(44)40-31)35-16-5-4-6-18(13-16)51(45,46)49-33;;1-4(2)3/h2-4,6-15,37H,33-34H2,1H3,(H3,35,36,38,39,40,44);;/q-1;+1;
InChIKeyXEMAHIHWUWMBTD-UHFFFAOYSA-N
MW845.79 g/mol
LogP-1.17
Rot. Bonds10

About sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide

sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide (PubChem CID 159750241) has the molecular formula C32H24N9NaO12S3 and a molecular weight of 845.79 g/mol. Its IUPAC name is sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide.

Molecular Properties

Compound Namesodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide
PubChem CID159750241
Molecular FormulaC32H24N9NaO12S3
Molecular Weight845.79 g/mol
Exact Mass845.06
IUPAC Namesodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide
SMILESCn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6[c-]ccc(S(=O)(=O)ON)c6)n5)ccc4S(=O)(=O)ON)ccc31)C(=O)c1ccccc1-2.O=S(=O)=O.[Na+]
InChIInChI=1S/C32H24N9O9S2.Na.O3S/c1-41-24-11-10-22(28-27(24)21(15-26(41)42)19-7-2-3-8-20(19)29(28)43)37-23-14-17(9-12-25(23)52(47,48)50-34)36-31-38-30(39-32(44)40-31)35-16-5-4-6-18(13-16)51(45,46)49-33;;1-4(2)3/h2-4,6-15,37H,33-34H2,1H3,(H3,35,36,38,39,40,44);;/q-1;+1;
InChIKeyXEMAHIHWUWMBTD-UHFFFAOYSA-N
XLogP-1.17
TPSA324.05 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.79
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide with MolForge

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Related Compounds

2-anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, disodium salt
CID 78253
Reactive Blue 4
CID 25863
1-Amino-4-((3-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
CID 85599
Blue FPG-A
CID 6604161
2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)
CID 166361
Psb-10211
CID 53308119
1-Amino-4-((4-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-3-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
CID 3638737
Sodium 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 53308118
(cibacron blue,para isomer)1-Amino-4-{4-[4-chloro-6-(4-sulfo-phenylamino)-[1,3,5]triazin-2-ylamino]-3-sulfo-phenylamino}-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid
CID 3638736
2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)
CID 166254
2-anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, trisodium salt
CID 90094
1-Amino-4-[4-[[4-hydroxy-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 136016314

Frequently Asked Questions

What is the IUPAC name of sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide?
The IUPAC name of sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide (CID 159750241) is sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide.
What is the SMILES notation for sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide?
The canonical SMILES for sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide is Cn1c(=O)cc2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6[c-]ccc(S(=O)(=O)ON)c6)n5)ccc4S(=O)(=O)ON)ccc31)C(=O)c1ccccc1-2.O=S(=O)=O.[Na+].
What is the InChIKey of sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide?
The InChIKey is XEMAHIHWUWMBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N9O9S2.Na.O3S/c1-41-24-11-10-22(28-27(24)21(15-26(41)42)19-7-2-3-8-20(19)29(28)43)37-23-14-17(9-12-25(23)52(47,48)50-34)36-31-38-30(39-32(44)40-31)35-16-5-4-6-18(13-16)51(45,46)49-33;;1-4(2)3/h2-4,6-15,37H,33-34H2,1H3,(H3,35,36,38,39,40,44);;/q-1;+1;.
What are the key properties of sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide?
sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide has a molecular weight of 845.79 g/mol, XLogP of -1.17, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;amino 4-[[4-[(3-aminooxysulfonylbenzene-6-id-1-yl)amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-[(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]benzenesulfonate;sulfur trioxide is sourced from PubChem (CID 159750241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).