2-hydroxy-3,4,5-triiodo-N-pentylbenzamide

C12H14I3NO2 — CID 13149464

IUPAC2-hydroxy-3,4,5-triiodo-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cc(I)c(I)c(I)c1O
InChIInChI=1S/C12H14I3NO2/c1-2-3-4-5-16-12(18)7-6-8(13)9(14)10(15)11(7)17/h6,17H,2-5H2,1H3,(H,16,18)
InChIKeyCECUIKSFMSSGDK-UHFFFAOYSA-N
MW584.96 g/mol
LogP4.13
Rot. Bonds5

About 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide

2-hydroxy-3,4,5-triiodo-N-pentylbenzamide (PubChem CID 13149464) has the molecular formula C12H14I3NO2 and a molecular weight of 584.96 g/mol. Its IUPAC name is 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3,4,5-triiodo-N-pentylbenzamide
PubChem CID13149464
Molecular FormulaC12H14I3NO2
Molecular Weight584.96 g/mol
Exact Mass584.82
IUPAC Name2-hydroxy-3,4,5-triiodo-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cc(I)c(I)c(I)c1O
InChIInChI=1S/C12H14I3NO2/c1-2-3-4-5-16-12(18)7-6-8(13)9(14)10(15)11(7)17/h6,17H,2-5H2,1H3,(H,16,18)
InChIKeyCECUIKSFMSSGDK-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.96
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-dodecyl-1-hydroxy-4-iodonaphthalene-2-carboxamide
CID 23456855
N-hexyl-3-hydroxy-4-iodobenzamide
CID 104627562
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
CID 102360189
2,3,5-triiodo-N-propylbenzamide
CID 54149296
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2-(pentylcarbamoyl)benzoate
CID 7429981
N-butyl-4-chloro-2-iodobenzamide
CID 172647444
2-hydroxy-4-methyl-N-octylbenzamide
CID 115568594
4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
CID 3709167
2-hydroxy-N-pentyl-3-propan-2-ylbenzamide
CID 70943726

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide?
The IUPAC name of 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide (CID 13149464) is 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide.
What is the SMILES notation for 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide?
The canonical SMILES for 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide is CCCCCNC(=O)c1cc(I)c(I)c(I)c1O.
What is the InChIKey of 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide?
The InChIKey is CECUIKSFMSSGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14I3NO2/c1-2-3-4-5-16-12(18)7-6-8(13)9(14)10(15)11(7)17/h6,17H,2-5H2,1H3,(H,16,18).
What are the key properties of 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide?
2-hydroxy-3,4,5-triiodo-N-pentylbenzamide has a molecular weight of 584.96 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4,5-triiodo-N-pentylbenzamide is sourced from PubChem (CID 13149464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).