3-(hexylamino)-2,4,6-triiodobenzoic acid

C13H16I3NO2 — CID 24835180

IUPAC3-(hexylamino)-2,4,6-triiodobenzoic acid
SMILESCCCCCCNc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C13H16I3NO2/c1-2-3-4-5-6-17-12-9(15)7-8(14)10(11(12)16)13(18)19/h7,17H,2-6H2,1H3,(H,18,19)
InChIKeyMSWHWGXOOVQSCY-UHFFFAOYSA-N
MW598.99 g/mol
LogP5.19
Rot. Bonds7

About 3-(hexylamino)-2,4,6-triiodobenzoic acid

3-(hexylamino)-2,4,6-triiodobenzoic acid (PubChem CID 24835180) has the molecular formula C13H16I3NO2 and a molecular weight of 598.99 g/mol. Its IUPAC name is 3-(hexylamino)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-(hexylamino)-2,4,6-triiodobenzoic acid
PubChem CID24835180
Molecular FormulaC13H16I3NO2
Molecular Weight598.99 g/mol
Exact Mass598.83
IUPAC Name3-(hexylamino)-2,4,6-triiodobenzoic acid
SMILESCCCCCCNc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C13H16I3NO2/c1-2-3-4-5-6-17-12-9(15)7-8(14)10(11(12)16)13(18)19/h7,17H,2-6H2,1H3,(H,18,19)
InChIKeyMSWHWGXOOVQSCY-UHFFFAOYSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-dodecanoyl-2,4,6-triiodobenzoic acid
CID 24835195
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
4-(hexylamino)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053067
3-hydroxy-4-(octylamino)benzoic acid
CID 22040304
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
3-[[6-[(2-chloroacetyl)amino]-2-iodohexanoyl]amino]-2,4,6-triiodobenzoic acid
CID 22921398
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
CID 70563593
CID 70563593
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
4-hexoxy-3-iodobenzoic acid
CID 44828901

Frequently Asked Questions

What is the IUPAC name of 3-(hexylamino)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-(hexylamino)-2,4,6-triiodobenzoic acid (CID 24835180) is 3-(hexylamino)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-(hexylamino)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-(hexylamino)-2,4,6-triiodobenzoic acid is CCCCCCNc1c(I)cc(I)c(C(=O)O)c1I.
What is the InChIKey of 3-(hexylamino)-2,4,6-triiodobenzoic acid?
The InChIKey is MSWHWGXOOVQSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I3NO2/c1-2-3-4-5-6-17-12-9(15)7-8(14)10(11(12)16)13(18)19/h7,17H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-(hexylamino)-2,4,6-triiodobenzoic acid?
3-(hexylamino)-2,4,6-triiodobenzoic acid has a molecular weight of 598.99 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylamino)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 24835180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).