2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium

C22H29N4O10S+ — CID 54572416

IUPAC2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium
SMILESO=C(O)CNC(Cc1ccc(N=C=S)cc1)C[N+](CCN(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C22H28N4O10S/c27-18(28)8-23-17(7-15-1-3-16(4-2-15)24-14-37)11-26(12-21(33)34,13-22(35)36)6-5-25(9-19(29)30)10-20(31)32/h1-4,17,23H,5-13H2,(H4-,27,28,29,30,31,32,33,34,35,36)/p+1
InChIKeyYFLXNTVDWAWPJS-UHFFFAOYSA-O
MW541.56 g/mol
LogP-0.54
Rot. Bonds19

About 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium

2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium (PubChem CID 54572416) has the molecular formula C22H29N4O10S+ and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium
PubChem CID54572416
Molecular FormulaC22H29N4O10S+
Molecular Weight541.56 g/mol
Exact Mass541.16
IUPAC Name2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium
SMILESO=C(O)CNC(Cc1ccc(N=C=S)cc1)C[N+](CCN(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C22H28N4O10S/c27-18(28)8-23-17(7-15-1-3-16(4-2-15)24-14-37)11-26(12-21(33)34,13-22(35)36)6-5-25(9-19(29)30)10-20(31)32/h1-4,17,23H,5-13H2,(H4-,27,28,29,30,31,32,33,34,35,36)/p+1
InChIKeyYFLXNTVDWAWPJS-UHFFFAOYSA-O
XLogP-0.54
TPSA214.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 18421191
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)-2-[(4-isothiocyanatophenyl)methyl]propanoic acid
CID 142676262
2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium
CID 25000579
2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
CID 88854245
2-[bis[2-[carboxy-[2-[(4-isothiocyanatophenyl)methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101392763
2-[2-[2-[[3-(4-aminophenyl)-2-(carboxymethylamino)propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
CID 163765652
3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
CID 175526502
2-[[2-[bis(carboxymethyl)amino]-2-(4-isothiocyanatophenyl)ethyl]-[2-[bis(formyloxymethyl)amino]ethyl]amino]acetic acid
CID 58113772
(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid
CID 175939377
2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 172549187
2-[2-[[6-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]-2-pyridinyl]methyl-(2-hydroxy-2-oxidoethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 163744450
2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 20665023

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium?
The IUPAC name of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium (CID 54572416) is 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium?
The canonical SMILES for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium is O=C(O)CNC(Cc1ccc(N=C=S)cc1)C[N+](CCN(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium?
The InChIKey is YFLXNTVDWAWPJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O10S/c27-18(28)8-23-17(7-15-1-3-16(4-2-15)24-14-37)11-26(12-21(33)34,13-22(35)36)6-5-25(9-19(29)30)10-20(31)32/h1-4,17,23H,5-13H2,(H4-,27,28,29,30,31,32,33,34,35,36)/p+1.
What are the key properties of 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium?
2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium has a molecular weight of 541.56 g/mol, XLogP of -0.54, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium is sourced from PubChem (CID 54572416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).