1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine

C14H20N2 — CID 89473276

IUPAC1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine
SMILES[H]/N=C(C#C)/C=N/C(C)=C(C)/C=C\CCCC
InChIInChI=1S/C14H20N2/c1-5-7-8-9-10-12(3)13(4)16-11-14(15)6-2/h2,9-11,15H,5,7-8H2,1,3-4H3/b10-9-,13-12+,15-14+,16-11+
InChIKeyYRPXBQOEHYXIDP-YBHXKAMCSA-N
MW216.33 g/mol
LogP3.75
Rot. Bonds6

About 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine

1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine (PubChem CID 89473276) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine.

Molecular Properties

Compound Name1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine
PubChem CID89473276
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine
SMILES[H]/N=C(C#C)/C=N/C(C)=C(C)/C=C\CCCC
InChIInChI=1S/C14H20N2/c1-5-7-8-9-10-12(3)13(4)16-11-14(15)6-2/h2,9-11,15H,5,7-8H2,1,3-4H3/b10-9-,13-12+,15-14+,16-11+
InChIKeyYRPXBQOEHYXIDP-YBHXKAMCSA-N
XLogP3.75
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine?
The IUPAC name of 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine (CID 89473276) is 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine.
What is the SMILES notation for 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine?
The canonical SMILES for 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine is [H]/N=C(C#C)/C=N/C(C)=C(C)/C=C\CCCC.
What is the InChIKey of 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine?
The InChIKey is YRPXBQOEHYXIDP-YBHXKAMCSA-N. The full InChI is InChI=1S/C14H20N2/c1-5-7-8-9-10-12(3)13(4)16-11-14(15)6-2/h2,9-11,15H,5,7-8H2,1,3-4H3/b10-9-,13-12+,15-14+,16-11+.
What are the key properties of 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine?
1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine has a molecular weight of 216.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine is sourced from PubChem (CID 89473276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).