N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide

C14H17I3N2O6 — CID 87174720

IUPACN-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
SMILESNC(=O)NC(=O)c1c(I)c(CC(O)CO)c(I)c(CC(O)CO)c1I
InChIInChI=1S/C14H17I3N2O6/c15-10-7(1-5(22)3-20)11(16)9(13(24)19-14(18)25)12(17)8(10)2-6(23)4-21/h5-6,20-23H,1-4H2,(H3,18,19,24,25)
InChIKeyHCBCPAZIARGAJE-UHFFFAOYSA-N
MW690.01 g/mol
LogP0.10
Rot. Bonds7

About N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide

N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide (PubChem CID 87174720) has the molecular formula C14H17I3N2O6 and a molecular weight of 690.01 g/mol. Its IUPAC name is N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound NameN-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
PubChem CID87174720
Molecular FormulaC14H17I3N2O6
Molecular Weight690.01 g/mol
Exact Mass689.82
IUPAC NameN-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
SMILESNC(=O)NC(=O)c1c(I)c(CC(O)CO)c(I)c(CC(O)CO)c1I
InChIInChI=1S/C14H17I3N2O6/c15-10-7(1-5(22)3-20)11(16)9(13(24)19-14(18)25)12(17)8(10)2-6(23)4-21/h5-6,20-23H,1-4H2,(H3,18,19,24,25)
InChIKeyHCBCPAZIARGAJE-UHFFFAOYSA-N
XLogP0.10
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.01
LogP ≤ 50.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The IUPAC name of N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide (CID 87174720) is N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide.
What is the SMILES notation for N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The canonical SMILES for N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide is NC(=O)NC(=O)c1c(I)c(CC(O)CO)c(I)c(CC(O)CO)c1I.
What is the InChIKey of N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The InChIKey is HCBCPAZIARGAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17I3N2O6/c15-10-7(1-5(22)3-20)11(16)9(13(24)19-14(18)25)12(17)8(10)2-6(23)4-21/h5-6,20-23H,1-4H2,(H3,18,19,24,25).
What are the key properties of N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide has a molecular weight of 690.01 g/mol, XLogP of 0.10, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 87174720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).