3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C14H17I3N2O6 — CID 87402693

IUPAC3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESNC(=O)c1c(I)cc(I)c(C(=O)N(C(CO)CO)C(CO)CO)c1I
InChIInChI=1S/C14H17I3N2O6/c15-8-1-9(16)11(12(17)10(8)13(18)24)14(25)19(6(2-20)3-21)7(4-22)5-23/h1,6-7,20-23H,2-5H2,(H2,18,24)
InChIKeyVGSKKQWEXDKYIK-UHFFFAOYSA-N
MW690.01 g/mol
LogP-0.25
Rot. Bonds8

About 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide

3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 87402693) has the molecular formula C14H17I3N2O6 and a molecular weight of 690.01 g/mol. Its IUPAC name is 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID87402693
Molecular FormulaC14H17I3N2O6
Molecular Weight690.01 g/mol
Exact Mass689.82
IUPAC Name3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESNC(=O)c1c(I)cc(I)c(C(=O)N(C(CO)CO)C(CO)CO)c1I
InChIInChI=1S/C14H17I3N2O6/c15-8-1-9(16)11(12(17)10(8)13(18)24)14(25)19(6(2-20)3-21)7(4-22)5-23/h1,6-7,20-23H,2-5H2,(H2,18,24)
InChIKeyVGSKKQWEXDKYIK-UHFFFAOYSA-N
XLogP-0.25
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.01
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
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 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The IUPAC name of 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 87402693) is 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide is NC(=O)c1c(I)cc(I)c(C(=O)N(C(CO)CO)C(CO)CO)c1I.
What is the InChIKey of 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The InChIKey is VGSKKQWEXDKYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17I3N2O6/c15-8-1-9(16)11(12(17)10(8)13(18)24)14(25)19(6(2-20)3-21)7(4-22)5-23/h1,6-7,20-23H,2-5H2,(H2,18,24).
What are the key properties of 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 690.01 g/mol, XLogP of -0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 87402693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).