CID 159733268

C16H18I4NO4+ — CID 159733268

IUPAC—
SMILESCOC(=O)C([NH3+])Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.[3H][3H].[3H][3H]
InChIInChI=1S/C16H13I4NO4.2H2/c1-24-16(23)13(21)4-7-2-11(19)15(12(20)3-7)25-8-5-9(17)14(22)10(18)6-8;;/h2-3,5-6,13,22H,4,21H2,1H3;2*1H/p+1/i;2*1+2T
InChIKeyNBMVXULWRJCJQU-OQJHILNHSA-O
MW803.97 g/mol
LogP4.42
Rot. Bonds5

About CID 159733268

CID 159733268 (PubChem CID 159733268) has the molecular formula C16H18I4NO4+ and a molecular weight of 803.97 g/mol.

Molecular Properties

Compound NameCID 159733268
PubChem CID159733268
Molecular FormulaC16H18I4NO4+
Molecular Weight803.97 g/mol
Exact Mass803.77
IUPAC Name—
SMILESCOC(=O)C([NH3+])Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.[3H][3H].[3H][3H]
InChIInChI=1S/C16H13I4NO4.2H2/c1-24-16(23)13(21)4-7-2-11(19)15(12(20)3-7)25-8-5-9(17)14(22)10(18)6-8;;/h2-3,5-6,13,22H,4,21H2,1H3;2*1H/p+1/i;2*1+2T
InChIKeyNBMVXULWRJCJQU-OQJHILNHSA-O
XLogP4.42
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.97
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
CID 158109254
CID 158501732
CID 158501732
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
CID 102120746
methyl 2-[bis(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrochloride
CID 88503023
methyl 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 167996387
methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 125409147
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
methyl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;hydrobromide
CID 88502691
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134

Frequently Asked Questions

What is the IUPAC name of CID 159733268?
The IUPAC name of CID 159733268 (CID 159733268) is not available.
What is the SMILES notation for CID 159733268?
The canonical SMILES for CID 159733268 is COC(=O)C([NH3+])Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.[3H][3H].[3H][3H].
What is the InChIKey of CID 159733268?
The InChIKey is NBMVXULWRJCJQU-OQJHILNHSA-O. The full InChI is InChI=1S/C16H13I4NO4.2H2/c1-24-16(23)13(21)4-7-2-11(19)15(12(20)3-7)25-8-5-9(17)14(22)10(18)6-8;;/h2-3,5-6,13,22H,4,21H2,1H3;2*1H/p+1/i;2*1+2T.
What are the key properties of CID 159733268?
CID 159733268 has a molecular weight of 803.97 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159733268 is sourced from PubChem (CID 159733268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).