1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide

C37H44I2N6O6Y2 — CID 160815959

IUPAC1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide
SMILESC#Cc1cc(C(=O)NC)cc(C(=O)NC)c1.CC.CC#Cc1cc(C(=O)NC)cc(C(=O)NC)c1.CNC(=O)c1cc(I)cc(C(=O)NC)c1.I.[Y].[Y]
InChIInChI=1S/C13H14N2O2.C12H12N2O2.C10H11IN2O2.C2H6.HI.2Y/c1-4-5-9-6-10(12(16)14-2)8-11(7-9)13(17)15-3;1-4-8-5-9(11(15)13-2)7-10(6-8)12(16)14-3;1-12-9(14)6-3-7(10(15)13-2)5-8(11)4-6;1-2;;;/h6-8H,1-3H3,(H,14,16)(H,15,17);1,5-7H,2-3H3,(H,13,15)(H,14,16);3-5H,1-2H3,(H,12,14)(H,13,15);1-2H3;1H;;
InChIKeyFRYLOFJSNMGXCA-UHFFFAOYSA-N
MW1100.41 g/mol
LogP3.81
Rot. Bonds6

About 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide

1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide (PubChem CID 160815959) has the molecular formula C37H44I2N6O6Y2 and a molecular weight of 1100.41 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide.

Molecular Properties

Compound Name1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide
PubChem CID160815959
Molecular FormulaC37H44I2N6O6Y2
Molecular Weight1100.41 g/mol
Exact Mass1099.95
IUPAC Name1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide
SMILESC#Cc1cc(C(=O)NC)cc(C(=O)NC)c1.CC.CC#Cc1cc(C(=O)NC)cc(C(=O)NC)c1.CNC(=O)c1cc(I)cc(C(=O)NC)c1.I.[Y].[Y]
InChIInChI=1S/C13H14N2O2.C12H12N2O2.C10H11IN2O2.C2H6.HI.2Y/c1-4-5-9-6-10(12(16)14-2)8-11(7-9)13(17)15-3;1-4-8-5-9(11(15)13-2)7-10(6-8)12(16)14-3;1-12-9(14)6-3-7(10(15)13-2)5-8(11)4-6;1-2;;;/h6-8H,1-3H3,(H,14,16)(H,15,17);1,5-7H,2-3H3,(H,13,15)(H,14,16);3-5H,1-2H3,(H,12,14)(H,13,15);1-2H3;1H;;
InChIKeyFRYLOFJSNMGXCA-UHFFFAOYSA-N
XLogP3.81
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.41
LogP ≤ 53.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide with MolForge

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Related Compounds

3-ethynyl-N,5-dimethylbenzamide
CID 155920718
N-methyl-4-prop-1-ynylbenzamide
CID 126551972
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
4-ethynyl-N-methylbenzamide
CID 14596430
3,5-diacetyl-N-methylbenzamide;ethane
CID 142854666
N,3,5-trimethylbenzamide;hydrochloride
CID 139561221
but-3-ynyl 3-(methylcarbamoyl)benzoate
CID 71988249
N-methyl-4-(2-trimethylsilylethynyl)benzamide
CID 68847986
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
N-methyl-3-nitro-4-prop-1-ynylbenzamide
CID 57331532
3,5-diamino-N-(4-ethynylphenyl)benzamide
CID 59572021

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide?
The IUPAC name of 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide (CID 160815959) is 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide.
What is the SMILES notation for 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide?
The canonical SMILES for 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide is C#Cc1cc(C(=O)NC)cc(C(=O)NC)c1.CC.CC#Cc1cc(C(=O)NC)cc(C(=O)NC)c1.CNC(=O)c1cc(I)cc(C(=O)NC)c1.I.[Y].[Y].
What is the InChIKey of 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide?
The InChIKey is FRYLOFJSNMGXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.C12H12N2O2.C10H11IN2O2.C2H6.HI.2Y/c1-4-5-9-6-10(12(16)14-2)8-11(7-9)13(17)15-3;1-4-8-5-9(11(15)13-2)7-10(6-8)12(16)14-3;1-12-9(14)6-3-7(10(15)13-2)5-8(11)4-6;1-2;;;/h6-8H,1-3H3,(H,14,16)(H,15,17);1,5-7H,2-3H3,(H,13,15)(H,14,16);3-5H,1-2H3,(H,12,14)(H,13,15);1-2H3;1H;;.
What are the key properties of 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide?
1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide has a molecular weight of 1100.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-5-prop-1-ynylbenzene-1,3-dicarboxamide;ethane;5-ethynyl-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;5-iodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide;bis(yttrium);hydroiodide is sourced from PubChem (CID 160815959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).