5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

C13H16I3N3O5 — CID 140558798

IUPAC5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESNc1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C13H16I3N3O5/c14-8-6(12(23)18-1-2-20)9(15)11(17)10(16)7(8)13(24)19-5(3-21)4-22/h5,20-22H,1-4,17H2,(H,18,23)(H,19,24)
InChIKeyRCNMXINCRGIIGW-UHFFFAOYSA-N
MW675.00 g/mol
LogP-0.11
Rot. Bonds7

About 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 140558798) has the molecular formula C13H16I3N3O5 and a molecular weight of 675.00 g/mol. Its IUPAC name is 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID140558798
Molecular FormulaC13H16I3N3O5
Molecular Weight675.00 g/mol
Exact Mass674.82
IUPAC Name5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESNc1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C13H16I3N3O5/c14-8-6(12(23)18-1-2-20)9(15)11(17)10(16)7(8)13(24)19-5(3-21)4-22/h5,20-22H,1-4,17H2,(H,18,23)(H,19,24)
InChIKeyRCNMXINCRGIIGW-UHFFFAOYSA-N
XLogP-0.11
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.00
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 19777538
3-amino-5-(3-hydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 22754093
3-N-(1,3-dihydroxypropan-2-yl)-5-[[5-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxy-4-oxopentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 118214729
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide
CID 118517212
4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide
CID 162345328
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 151857821
3-N-(1,2-dihydroxyethyl)-5-[[5-[3-(1,2-dihydroxyethylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,4-dihydroxypentyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 25222505
(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid
CID 118352769
3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 146606065
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 21466702
5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 56980198

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The IUPAC name of 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 140558798) is 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is Nc1c(I)c(C(=O)NCCO)c(I)c(C(=O)NC(CO)CO)c1I.
What is the InChIKey of 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The InChIKey is RCNMXINCRGIIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I3N3O5/c14-8-6(12(23)18-1-2-20)9(15)11(17)10(16)7(8)13(24)19-5(3-21)4-22/h5,20-22H,1-4,17H2,(H,18,23)(H,19,24).
What are the key properties of 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 675.00 g/mol, XLogP of -0.11, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 140558798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).