2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid

C42H37N5O15S — CID 173479267

IUPAC2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(OCCOc5ccccc5N(CC(=O)O)CC(=O)O)c4)c3oc-2c1
InChIInChI=1S/C42H37N5O15S/c43-23-9-11-27-33(17-23)62-40-28(39(27)25-5-1-2-6-26(25)42(56)57)12-13-29(44)41(40)63(58,59)45-24-10-14-31(47(21-37(52)53)22-38(54)55)34(18-24)61-16-15-60-32-8-4-3-7-30(32)46(19-35(48)49)20-36(50)51/h1-14,17-18,43,45H,15-16,19-22,44H2,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b43-23+
InChIKeyCUEFURSJMINNJS-MODVXTFTSA-N
MW883.84 g/mol
LogP4.17
Rot. Bonds20

About 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid

2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid (PubChem CID 173479267) has the molecular formula C42H37N5O15S and a molecular weight of 883.84 g/mol. Its IUPAC name is 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
PubChem CID173479267
Molecular FormulaC42H37N5O15S
Molecular Weight883.84 g/mol
Exact Mass883.20
IUPAC Name2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(OCCOc5ccccc5N(CC(=O)O)CC(=O)O)c4)c3oc-2c1
InChIInChI=1S/C42H37N5O15S/c43-23-9-11-27-33(17-23)62-40-28(39(27)25-5-1-2-6-26(25)42(56)57)12-13-29(44)41(40)63(58,59)45-24-10-14-31(47(21-37(52)53)22-38(54)55)34(18-24)61-16-15-60-32-8-4-3-7-30(32)46(19-35(48)49)20-36(50)51/h1-14,17-18,43,45H,15-16,19-22,44H2,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b43-23+
InChIKeyCUEFURSJMINNJS-MODVXTFTSA-N
XLogP4.17
TPSA320.62 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.84
LogP ≤ 54.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, dodecyl(sulfophenoxy)benzenesulfonate (2:1)
CID 11980021
[9-(2-Carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;5-dodecyl-2-(2-sulfonatophenoxy)benzenesulfonate
CID 73557171
Bis(2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate);3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 170854395
9-[2-[[4-[2-[2-(2-Carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate
CID 57846751
3-[2-[2-[4-[[2-[3-(Ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]propanoic acid
CID 57846752
9-[2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidene-5-sulfoxanthene-4-sulfonate
CID 58114817
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[2-[3-(Ethylamino)-6-ethylimino-4,5-disulfoxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 58114818
[9-[2-[[4-[2-[2-(2-Carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-(ethylamino)-4,5-disulfoxanthen-3-ylidene]-ethylazanium
CID 58814734
9-[2-[[4-[2-[2-(2-Carboxyethoxy)ethoxy]ethylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-3-(ethylamino)-6-ethylazaniumylidenexanthene-4,5-disulfonate
CID 59141761
6-Amino-9-(2-carboxyphenyl)-3-imino-5-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]xanthene-4-sulfonate
CID 59435188
2-[3-Amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435189
2-[6-Amino-4-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate
CID 59435192

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid (CID 173479267) is 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid is [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(OCCOc5ccccc5N(CC(=O)O)CC(=O)O)c4)c3oc-2c1.
What is the InChIKey of 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid?
The InChIKey is CUEFURSJMINNJS-MODVXTFTSA-N. The full InChI is InChI=1S/C42H37N5O15S/c43-23-9-11-27-33(17-23)62-40-28(39(27)25-5-1-2-6-26(25)42(56)57)12-13-29(44)41(40)63(58,59)45-24-10-14-31(47(21-37(52)53)22-38(54)55)34(18-24)61-16-15-60-32-8-4-3-7-30(32)46(19-35(48)49)20-36(50)51/h1-14,17-18,43,45H,15-16,19-22,44H2,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b43-23+.
What are the key properties of 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid?
2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid has a molecular weight of 883.84 g/mol, XLogP of 4.17, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-iminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 173479267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).