(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate

C17H18I3NO6 — CID 170393049

IUPAC(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate
SMILESCN1C2(CC(OC(=O)c3cc(I)cc(I)c3I)CC13OCCO3)OCCO2
InChIInChI=1S/C17H18I3NO6/c1-21-16(23-2-3-24-16)8-11(9-17(21)25-4-5-26-17)27-15(22)12-6-10(18)7-13(19)14(12)20/h6-7,11H,2-5,8-9H2,1H3
InChIKeyNNMOCCRPIGLKCY-UHFFFAOYSA-N
MW713.04 g/mol
LogP3.15
Rot. Bonds2

About (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate

(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate (PubChem CID 170393049) has the molecular formula C17H18I3NO6 and a molecular weight of 713.04 g/mol. Its IUPAC name is (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate
PubChem CID170393049
Molecular FormulaC17H18I3NO6
Molecular Weight713.04 g/mol
Exact Mass712.83
IUPAC Name(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate
SMILESCN1C2(CC(OC(=O)c3cc(I)cc(I)c3I)CC13OCCO3)OCCO2
InChIInChI=1S/C17H18I3NO6/c1-21-16(23-2-3-24-16)8-11(9-17(21)25-4-5-26-17)27-15(22)12-6-10(18)7-13(19)14(12)20/h6-7,11H,2-5,8-9H2,1H3
InChIKeyNNMOCCRPIGLKCY-UHFFFAOYSA-N
XLogP3.15
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.04
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate?
The IUPAC name of (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate (CID 170393049) is (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate.
What is the SMILES notation for (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate?
The canonical SMILES for (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate is CN1C2(CC(OC(=O)c3cc(I)cc(I)c3I)CC13OCCO3)OCCO2.
What is the InChIKey of (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate?
The InChIKey is NNMOCCRPIGLKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18I3NO6/c1-21-16(23-2-3-24-16)8-11(9-17(21)25-4-5-26-17)27-15(22)12-6-10(18)7-13(19)14(12)20/h6-7,11H,2-5,8-9H2,1H3.
What are the key properties of (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate?
(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate has a molecular weight of 713.04 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate is sourced from PubChem (CID 170393049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).