4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine

C20H31N — CID 126547717

IUPAC4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine
SMILES[H]/N=C(\C)C(C#C)C(CC)C(C)C(CC)C(=C)C(C)CC#C
InChIInChI=1S/C20H31N/c1-9-13-14(5)15(6)18(10-2)16(7)19(11-3)20(12-4)17(8)21/h1,4,14,16,18-21H,6,10-11,13H2,2-3,5,7-8H3/b21-17+
InChIKeyJAGJZSGGDSLHNU-HEHNFIMWSA-N
MW285.47 g/mol
LogP5.18
Rot. Bonds9

About 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine

4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine (PubChem CID 126547717) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine.

Molecular Properties

Compound Name4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine
PubChem CID126547717
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC Name4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine
SMILES[H]/N=C(\C)C(C#C)C(CC)C(C)C(CC)C(=C)C(C)CC#C
InChIInChI=1S/C20H31N/c1-9-13-14(5)15(6)18(10-2)16(7)19(11-3)20(12-4)17(8)21/h1,4,14,16,18-21H,6,10-11,13H2,2-3,5,7-8H3/b21-17+
InChIKeyJAGJZSGGDSLHNU-HEHNFIMWSA-N
XLogP5.18
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine?
The IUPAC name of 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine (CID 126547717) is 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine.
What is the SMILES notation for 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine?
The canonical SMILES for 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine is [H]/N=C(\C)C(C#C)C(CC)C(C)C(CC)C(=C)C(C)CC#C.
What is the InChIKey of 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine?
The InChIKey is JAGJZSGGDSLHNU-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H31N/c1-9-13-14(5)15(6)18(10-2)16(7)19(11-3)20(12-4)17(8)21/h1,4,14,16,18-21H,6,10-11,13H2,2-3,5,7-8H3/b21-17+.
What are the key properties of 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine?
4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine has a molecular weight of 285.47 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine is sourced from PubChem (CID 126547717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).