2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate

C19H19N5O2 — CID 165172884

IUPAC2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate
SMILES[C-]#[N+]/C(C#N)=C/C=C\C(\C=C\CCC(=O)OCCNCC)=C(/C#N)[N+]#[C-]
InChIInChI=1S/C19H19N5O2/c1-4-24-12-13-26-19(25)11-6-5-8-16(18(15-21)23-3)9-7-10-17(14-20)22-2/h5,7-10,24H,4,6,11-13H2,1H3/b8-5+,9-7-,17-10+,18-16+
InChIKeyLWKZDBHGHWTYML-AZVFRWLASA-N
MW349.39 g/mol
LogP3.06
Rot. Bonds10

About 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate

2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate (PubChem CID 165172884) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate.

Molecular Properties

Compound Name2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate
PubChem CID165172884
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate
SMILES[C-]#[N+]/C(C#N)=C/C=C\C(\C=C\CCC(=O)OCCNCC)=C(/C#N)[N+]#[C-]
InChIInChI=1S/C19H19N5O2/c1-4-24-12-13-26-19(25)11-6-5-8-16(18(15-21)23-3)9-7-10-17(14-20)22-2/h5,7-10,24H,4,6,11-13H2,1H3/b8-5+,9-7-,17-10+,18-16+
InChIKeyLWKZDBHGHWTYML-AZVFRWLASA-N
XLogP3.06
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
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CID 62328311
3-methoxypropyl 3-(ethylamino)propanoate
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2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
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CID 101278322
butyl (E)-hex-4-enoate
CID 88959438

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate?
The IUPAC name of 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate (CID 165172884) is 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate.
What is the SMILES notation for 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate?
The canonical SMILES for 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate is [C-]#[N+]/C(C#N)=C/C=C\C(\C=C\CCC(=O)OCCNCC)=C(/C#N)[N+]#[C-].
What is the InChIKey of 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate?
The InChIKey is LWKZDBHGHWTYML-AZVFRWLASA-N. The full InChI is InChI=1S/C19H19N5O2/c1-4-24-12-13-26-19(25)11-6-5-8-16(18(15-21)23-3)9-7-10-17(14-20)22-2/h5,7-10,24H,4,6,11-13H2,1H3/b8-5+,9-7-,17-10+,18-16+.
What are the key properties of 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate?
2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate has a molecular weight of 349.39 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)ethyl (4E,6E,7Z,9E)-10-cyano-6-[cyano(isocyano)methylidene]-10-isocyanodeca-4,7,9-trienoate is sourced from PubChem (CID 165172884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).