ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

C14H17I3N2O2 — CID 10258414

IUPACethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
SMILESCCOC(=O)CCc1c(I)cc(I)c(/N=C/N(C)C)c1I
InChIInChI=1S/C14H17I3N2O2/c1-4-21-12(20)6-5-9-10(15)7-11(16)14(13(9)17)18-8-19(2)3/h7-8H,4-6H2,1-3H3/b18-8+
InChIKeyKVEKUSRRBXJQCB-QGMBQPNBSA-N
MW626.01 g/mol
LogP4.22
Rot. Bonds6

About ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate (PubChem CID 10258414) has the molecular formula C14H17I3N2O2 and a molecular weight of 626.01 g/mol. Its IUPAC name is ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
PubChem CID10258414
Molecular FormulaC14H17I3N2O2
Molecular Weight626.01 g/mol
Exact Mass625.84
IUPAC Nameethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
SMILESCCOC(=O)CCc1c(I)cc(I)c(/N=C/N(C)C)c1I
InChIInChI=1S/C14H17I3N2O2/c1-4-21-12(20)6-5-9-10(15)7-11(16)14(13(9)17)18-8-19(2)3/h7-8H,4-6H2,1-3H3/b18-8+
InChIKeyKVEKUSRRBXJQCB-QGMBQPNBSA-N
XLogP4.22
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.01
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The IUPAC name of ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate (CID 10258414) is ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate is CCOC(=O)CCc1c(I)cc(I)c(/N=C/N(C)C)c1I.
What is the InChIKey of ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The InChIKey is KVEKUSRRBXJQCB-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H17I3N2O2/c1-4-21-12(20)6-5-9-10(15)7-11(16)14(13(9)17)18-8-19(2)3/h7-8H,4-6H2,1-3H3/b18-8+.
What are the key properties of ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate has a molecular weight of 626.01 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate is sourced from PubChem (CID 10258414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).