CID 131879696

C22H24Cs4N2O10 — CID 131879696

IUPAC—
SMILESO=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O.[Cs].[Cs].[Cs].[Cs]
InChIInChI=1S/C22H24N2O10.4Cs/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32;;;;/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);;;;
InChIKeyGEMBWEVLIKSGMZ-UHFFFAOYSA-N
MW1008.06 g/mol
LogP-0.43
Rot. Bonds15

About CID 131879696

CID 131879696 (PubChem CID 131879696) has the molecular formula C22H24Cs4N2O10 and a molecular weight of 1008.06 g/mol.

Molecular Properties

Compound NameCID 131879696
PubChem CID131879696
Molecular FormulaC22H24Cs4N2O10
Molecular Weight1008.06 g/mol
Exact Mass1007.76
IUPAC Name—
SMILESO=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O.[Cs].[Cs].[Cs].[Cs]
InChIInChI=1S/C22H24N2O10.4Cs/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32;;;;/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);;;;
InChIKeyGEMBWEVLIKSGMZ-UHFFFAOYSA-N
XLogP-0.43
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001008.06
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
CID 125154518
2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid
CID 173220795
2-(N-ethyl-2-phenoxyanilino)acetic acid
CID 100522605
2-[N-(carboxymethyl)-2-sulfanylanilino]acetic acid
CID 23422801
4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
CID 67817401
2-[2-amino-N-(2-methoxyethyl)anilino]acetic acid
CID 63118751
2-[carboxymethyl-[2-(2-chlorophenoxy)ethyl]amino]acetic acid
CID 63646826
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid
CID 121289363
2-[2-carboxy-N-(carboxylatomethyl)anilino]acetate
CID 21263475
2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid
CID 84557633
2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
CID 63651815

Frequently Asked Questions

What is the IUPAC name of CID 131879696?
The IUPAC name of CID 131879696 (CID 131879696) is not available.
What is the SMILES notation for CID 131879696?
The canonical SMILES for CID 131879696 is O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O.[Cs].[Cs].[Cs].[Cs].
What is the InChIKey of CID 131879696?
The InChIKey is GEMBWEVLIKSGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O10.4Cs/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32;;;;/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);;;;.
What are the key properties of CID 131879696?
CID 131879696 has a molecular weight of 1008.06 g/mol, XLogP of -0.43, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131879696 is sourced from PubChem (CID 131879696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).