tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide

C93H139I3K3N21Na3O37P5S5 — CID 163861689

IUPACtripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide
SMILESC.C.CCN(CC)CC.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)([O-])[O-])C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)([O-])[O-])C(=O)NC(C)C)c1.I.I.I.[K+].[K+].[K+].[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/5C17H23N4O7PS.C6H15N.2CH4.3HI.3K.3Na.2H2O/c5*1-12(2)19-17(22)21(11-28-29(23,24)25)30(26,27)16-10-18-8-7-15(16)20-14-6-4-5-13(3)9-14;1-4-7(5-2)6-3;;;;;;;;;;;;;/h5*4-10,12H,11H2,1-3H3,(H,18,20)(H,19,22)(H2,23,24,25);4-6H2,1-3H3;2*1H4;3*1H;;;;;;;2*1H2/q;;;;;;;;;;;6*+1;;/p-6
InChIKeyDRRRQAVPUNPMBS-UHFFFAOYSA-H
MW3025.43 g/mol
LogP-4.84
Rot. Bonds43

About tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide

tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide (PubChem CID 163861689) has the molecular formula C93H139I3K3N21Na3O37P5S5 and a molecular weight of 3025.43 g/mol. Its IUPAC name is tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide.

Molecular Properties

Compound Nametripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide
PubChem CID163861689
Molecular FormulaC93H139I3K3N21Na3O37P5S5
Molecular Weight3025.43 g/mol
Exact Mass3023.27
IUPAC Nametripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide
SMILESC.C.CCN(CC)CC.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)([O-])[O-])C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)([O-])[O-])C(=O)NC(C)C)c1.I.I.I.[K+].[K+].[K+].[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/5C17H23N4O7PS.C6H15N.2CH4.3HI.3K.3Na.2H2O/c5*1-12(2)19-17(22)21(11-28-29(23,24)25)30(26,27)16-10-18-8-7-15(16)20-14-6-4-5-13(3)9-14;1-4-7(5-2)6-3;;;;;;;;;;;;;/h5*4-10,12H,11H2,1-3H3,(H,18,20)(H,19,22)(H2,23,24,25);4-6H2,1-3H3;2*1H4;3*1H;;;;;;;2*1H2/q;;;;;;;;;;;6*+1;;/p-6
InChIKeyDRRRQAVPUNPMBS-UHFFFAOYSA-H
XLogP-4.84
TPSA865.36 Ų
H-Bond Donors16
H-Bond Acceptors42
Rotatable Bonds43
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003025.43
LogP ≤ 5-4.84
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate
CID 166935680
N-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 129252573
[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
CID 163731126
lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
CID 173249221
calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide
CID 74821404
4-(ethylamino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 81235983
1-benzhydryl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
CID 12655483
4-(ethylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 81236067
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920
1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
CID 172970621
ethyl N-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]carbamate
CID 1214468
ethyl N-[3-[(3-propan-2-yloxyphenyl)sulfamoyl]-4-pyridinyl]carbamate
CID 25046683

Frequently Asked Questions

What is the IUPAC name of tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide?
The IUPAC name of tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide (CID 163861689) is tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide.
What is the SMILES notation for tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide?
The canonical SMILES for tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide is C.C.CCN(CC)CC.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)(O)O)C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)([O-])[O-])C(=O)NC(C)C)c1.Cc1cccc(Nc2ccncc2S(=O)(=O)N(COP(=O)([O-])[O-])C(=O)NC(C)C)c1.I.I.I.[K+].[K+].[K+].[Na+].[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide?
The InChIKey is DRRRQAVPUNPMBS-UHFFFAOYSA-H. The full InChI is InChI=1S/5C17H23N4O7PS.C6H15N.2CH4.3HI.3K.3Na.2H2O/c5*1-12(2)19-17(22)21(11-28-29(23,24)25)30(26,27)16-10-18-8-7-15(16)20-14-6-4-5-13(3)9-14;1-4-7(5-2)6-3;;;;;;;;;;;;;/h5*4-10,12H,11H2,1-3H3,(H,18,20)(H,19,22)(H2,23,24,25);4-6H2,1-3H3;2*1H4;3*1H;;;;;;;2*1H2/q;;;;;;;;;;;6*+1;;/p-6.
What are the key properties of tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide?
tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide has a molecular weight of 3025.43 g/mol, XLogP of -4.84, 43 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide is sourced from PubChem (CID 163861689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).