3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid

C15H15ClI4N2O4 — CID 22921398

IUPAC3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid
SMILESO=C(CCl)NCCCCC(I)C(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C15H15ClI4N2O4/c16-6-10(23)21-4-2-1-3-7(17)14(24)22-13-9(19)5-8(18)11(12(13)20)15(25)26/h5,7H,1-4,6H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyRVMCURHCWNUGIE-UHFFFAOYSA-N
MW830.36 g/mol
LogP4.47
Rot. Bonds9

About 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid

3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid (PubChem CID 22921398) has the molecular formula C15H15ClI4N2O4 and a molecular weight of 830.36 g/mol. Its IUPAC name is 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid
PubChem CID22921398
Molecular FormulaC15H15ClI4N2O4
Molecular Weight830.36 g/mol
Exact Mass829.69
IUPAC Name3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid
SMILESO=C(CCl)NCCCCC(I)C(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C15H15ClI4N2O4/c16-6-10(23)21-4-2-1-3-7(17)14(24)22-13-9(19)5-8(18)11(12(13)20)15(25)26/h5,7H,1-4,6H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyRVMCURHCWNUGIE-UHFFFAOYSA-N
XLogP4.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.36
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid (CID 22921398) is 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid is O=C(CCl)NCCCCC(I)C(=O)Nc1c(I)cc(I)c(C(=O)O)c1I.
What is the InChIKey of 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid?
The InChIKey is RVMCURHCWNUGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClI4N2O4/c16-6-10(23)21-4-2-1-3-7(17)14(24)22-13-9(19)5-8(18)11(12(13)20)15(25)26/h5,7H,1-4,6H2,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid?
3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid has a molecular weight of 830.36 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 22921398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).