2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid

C40H53N3O17S2 — CID 59435252

IUPAC2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C40H53N3O17S2/c1-28(44)10-12-52-14-16-54-18-20-56-22-24-58-26-27-59-25-23-57-21-19-55-17-15-53-13-11-43-61(47,48)38-33(41)8-6-31-35(29-4-2-3-5-30(29)40(45)46)32-7-9-34(42)39(62(49,50)51)37(32)60-36(31)38/h2-9,42-43H,10-27,41H2,1H3,(H,45,46)(H,49,50,51)/b42-34+
InChIKeyPGSOKYCCPDLZDI-GGGSGSEDSA-N
MW912.00 g/mol
LogP2.60
Rot. Bonds32

About 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid

2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid (PubChem CID 59435252) has the molecular formula C40H53N3O17S2 and a molecular weight of 912.00 g/mol. Its IUPAC name is 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
PubChem CID59435252
Molecular FormulaC40H53N3O17S2
Molecular Weight912.00 g/mol
Exact Mass911.28
IUPAC Name2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C40H53N3O17S2/c1-28(44)10-12-52-14-16-54-18-20-56-22-24-58-26-27-59-25-23-57-21-19-55-17-15-53-13-11-43-61(47,48)38-33(41)8-6-31-35(29-4-2-3-5-30(29)40(45)46)32-7-9-34(42)39(62(49,50)51)37(32)60-36(31)38/h2-9,42-43H,10-27,41H2,1H3,(H,45,46)(H,49,50,51)/b42-34+
InChIKeyPGSOKYCCPDLZDI-GGGSGSEDSA-N
XLogP2.60
TPSA291.76 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.00
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfonatoxanthen-9-yl]benzoate
CID 59435251
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847874
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
CID 90690488
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid
CID 59435230

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid (CID 59435252) is 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid is [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid?
The InChIKey is PGSOKYCCPDLZDI-GGGSGSEDSA-N. The full InChI is InChI=1S/C40H53N3O17S2/c1-28(44)10-12-52-14-16-54-18-20-56-22-24-58-26-27-59-25-23-57-21-19-55-17-15-53-13-11-43-61(47,48)38-33(41)8-6-31-35(29-4-2-3-5-30(29)40(45)46)32-7-9-34(42)39(62(49,50)51)37(32)60-36(31)38/h2-9,42-43H,10-27,41H2,1H3,(H,45,46)(H,49,50,51)/b42-34+.
What are the key properties of 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid?
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid has a molecular weight of 912.00 g/mol, XLogP of 2.60, 32 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 59435252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).