CID 158501732

C15H15I4NO4 — CID 158501732

IUPAC—
SMILESNC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.[3H][3H].[3H][3H]
InChIInChI=1S/C15H11I4NO4.2H2/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);2*1H/i;2*1+2T
InChIKeyHJYYTIAIIJGMCA-OQJHILNHSA-N
MW788.94 g/mol
LogP5.05
Rot. Bonds5

About CID 158501732

CID 158501732 (PubChem CID 158501732) has the molecular formula C15H15I4NO4 and a molecular weight of 788.94 g/mol.

Molecular Properties

Compound NameCID 158501732
PubChem CID158501732
Molecular FormulaC15H15I4NO4
Molecular Weight788.94 g/mol
Exact Mass788.75
IUPAC Name—
SMILESNC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.[3H][3H].[3H][3H]
InChIInChI=1S/C15H11I4NO4.2H2/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);2*1H/i;2*1+2T
InChIKeyHJYYTIAIIJGMCA-OQJHILNHSA-N
XLogP5.05
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.94
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
CID 163895247
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 53462828
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-5-(131I)iodo-3-iodophenyl]propanoic acid
CID 54488874
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;pyrrole-2,5-dione
CID 70521136
4-(2-aminoethyl)phenol;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 157121192
sodium;4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenolate;pentahydrate
CID 131674083
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane
CID 173295195
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)
CID 87711475
CID 87421648
CID 87421648

Frequently Asked Questions

What is the IUPAC name of CID 158501732?
The IUPAC name of CID 158501732 (CID 158501732) is not available.
What is the SMILES notation for CID 158501732?
The canonical SMILES for CID 158501732 is NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O.[3H][3H].[3H][3H].
What is the InChIKey of CID 158501732?
The InChIKey is HJYYTIAIIJGMCA-OQJHILNHSA-N. The full InChI is InChI=1S/C15H11I4NO4.2H2/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);2*1H/i;2*1+2T.
What are the key properties of CID 158501732?
CID 158501732 has a molecular weight of 788.94 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158501732 is sourced from PubChem (CID 158501732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).