sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate

C15H17I3NNaO3 — CID 102248370

IUPACsodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate
SMILESCCC/C([O-])=N/c1c(I)cc(I)c(CC(CC)C(=O)O)c1I.[Na+]
InChIInChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyKTVKGXZZBQCBGD-UHFFFAOYSA-M
MW663.01 g/mol
LogP1.35
Rot. Bonds7

About sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate

sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate (PubChem CID 102248370) has the molecular formula C15H17I3NNaO3 and a molecular weight of 663.01 g/mol. Its IUPAC name is sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate.

Molecular Properties

Compound Namesodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate
PubChem CID102248370
Molecular FormulaC15H17I3NNaO3
Molecular Weight663.01 g/mol
Exact Mass662.82
IUPAC Namesodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate
SMILESCCC/C([O-])=N/c1c(I)cc(I)c(CC(CC)C(=O)O)c1I.[Na+]
InChIInChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyKTVKGXZZBQCBGD-UHFFFAOYSA-M
XLogP1.35
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.01
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Iopanoic Acid
CID 3735
Oragrafin
CID 5241
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (alphaR)-
CID 6604220
3-Amino-2,4,6-triiodobenzenepropanoic acid
CID 14575
Iopanoate sodium
CID 23669441
7-(3-Amino-2,4,6-triiodophenyl)heptanoicacid
CID 2842938
12-(3-Amino-2,4,6-triiodophenyl)dodecanoic acid
CID 15086568
17-(3-Amino-2,4,6-triiodophenyl)heptadecanoic acid
CID 15086570
Adipic acid, 2-(3-amino-2,4,6-triiodobenzyl)-
CID 25671
Succinic acid, 2-(3-amino-2,4,6-triiodobenzyl)-
CID 202600
Pentanedioic acid, 2-((3-amino-2,4,6-triiodophenyl)methyl)-
CID 202648
Glutaric acid, 3-(3-amino-2,4,6-triiodophenyl)-
CID 205890

Frequently Asked Questions

What is the IUPAC name of sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate?
The IUPAC name of sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate (CID 102248370) is sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate.
What is the SMILES notation for sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate?
The canonical SMILES for sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate is CCC/C([O-])=N/c1c(I)cc(I)c(CC(CC)C(=O)O)c1I.[Na+].
What is the InChIKey of sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate?
The InChIKey is KTVKGXZZBQCBGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate?
sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate has a molecular weight of 663.01 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate is sourced from PubChem (CID 102248370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).