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

C40H51N3O17S2-2 — CID 59435251

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-sulfonatoxanthen-9-yl]benzoate
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)/p-2/b42-34+
InChIKeyPGSOKYCCPDLZDI-GGGSGSEDSA-L
MW909.99 g/mol
LogP0.92
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-sulfonatoxanthen-9-yl]benzoate

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 (PubChem CID 59435251) has the molecular formula C40H51N3O17S2-2 and a molecular weight of 909.99 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-sulfonatoxanthen-9-yl]benzoate.

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-sulfonatoxanthen-9-yl]benzoate
PubChem CID59435251
Molecular FormulaC40H51N3O17S2-2
Molecular Weight909.99 g/mol
Exact Mass909.27
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-sulfonatoxanthen-9-yl]benzoate
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)/p-2/b42-34+
InChIKeyPGSOKYCCPDLZDI-GGGSGSEDSA-L
XLogP0.92
TPSA297.42 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.99
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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-sulfoxanthen-9-yl]benzoic acid
CID 59435252
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane
CID 161073307
6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847874
2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane
CID 161044508
2-[3-amino-5-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-imino-4-sulfonatoxanthen-9-yl]benzoate
CID 59435205
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
CID 59347941
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
6-amino-9-(2-carboxyphenyl)-5-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfonatopropyl)sulfamoyl]-3-iminoxanthene-4-sulfonate
CID 59435229
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053

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-sulfonatoxanthen-9-yl]benzoate?
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-sulfonatoxanthen-9-yl]benzoate (CID 59435251) 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-sulfonatoxanthen-9-yl]benzoate.
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-sulfonatoxanthen-9-yl]benzoate?
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-sulfonatoxanthen-9-yl]benzoate 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-sulfonatoxanthen-9-yl]benzoate?
The InChIKey is PGSOKYCCPDLZDI-GGGSGSEDSA-L. 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)/p-2/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-sulfonatoxanthen-9-yl]benzoate?
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 has a molecular weight of 909.99 g/mol, XLogP of 0.92, 32 rotatable bonds, 3 hydrogen bond donors, and 19 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-sulfonatoxanthen-9-yl]benzoate is sourced from PubChem (CID 59435251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).