3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide

C18H23ClI3N3O8 — CID 54197438

IUPAC3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide
SMILESCOCC(=O)N(C)c1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)N(Cl)C(CO)CO)c1I
InChIInChI=1S/C18H23ClI3N3O8/c1-24(10(30)7-33-2)16-14(21)11(17(31)23-8(3-26)4-27)13(20)12(15(16)22)18(32)25(19)9(5-28)6-29/h8-9,26-29H,3-7H2,1-2H3,(H,23,31)
InChIKeyPMVOJHWGWYTORV-UHFFFAOYSA-N
MW825.56 g/mol
LogP0.14
Rot. Bonds11

About 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide

3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide (PubChem CID 54197438) has the molecular formula C18H23ClI3N3O8 and a molecular weight of 825.56 g/mol. Its IUPAC name is 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide
PubChem CID54197438
Molecular FormulaC18H23ClI3N3O8
Molecular Weight825.56 g/mol
Exact Mass824.83
IUPAC Name3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide
SMILESCOCC(=O)N(C)c1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)N(Cl)C(CO)CO)c1I
InChIInChI=1S/C18H23ClI3N3O8/c1-24(10(30)7-33-2)16-14(21)11(17(31)23-8(3-26)4-27)13(20)12(15(16)22)18(32)25(19)9(5-28)6-29/h8-9,26-29H,3-7H2,1-2H3,(H,23,31)
InChIKeyPMVOJHWGWYTORV-UHFFFAOYSA-N
XLogP0.14
TPSA159.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500825.56
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide (CID 54197438) is 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide is COCC(=O)N(C)c1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)N(Cl)C(CO)CO)c1I.
What is the InChIKey of 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide?
The InChIKey is PMVOJHWGWYTORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClI3N3O8/c1-24(10(30)7-33-2)16-14(21)11(17(31)23-8(3-26)4-27)13(20)12(15(16)22)18(32)25(19)9(5-28)6-29/h8-9,26-29H,3-7H2,1-2H3,(H,23,31).
What are the key properties of 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide?
3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide has a molecular weight of 825.56 g/mol, XLogP of 0.14, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 54197438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).