2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine

C20H30N2 — CID 123682734

IUPAC2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine
SMILESC=CC=CCC=CCCC1=CCC(CCC)/N=C(/C)NC1=C
InChIInChI=1S/C20H30N2/c1-5-7-8-9-10-11-12-14-19-15-16-20(13-6-2)22-18(4)21-17(19)3/h5,7-8,10-11,15,20H,1,3,6,9,12-14,16H2,2,4H3,(H,21,22)
InChIKeyMWNSIMHRNLMJJB-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.48
Rot. Bonds8

About 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine

2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine (PubChem CID 123682734) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine.

Molecular Properties

Compound Name2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine
PubChem CID123682734
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine
SMILESC=CC=CCC=CCCC1=CCC(CCC)/N=C(/C)NC1=C
InChIInChI=1S/C20H30N2/c1-5-7-8-9-10-11-12-14-19-15-16-20(13-6-2)22-18(4)21-17(19)3/h5,7-8,10-11,15,20H,1,3,6,9,12-14,16H2,2,4H3,(H,21,22)
InChIKeyMWNSIMHRNLMJJB-UHFFFAOYSA-N
XLogP5.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 144356885
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(2E)-N'-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)-4-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,5-dienimidamide
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N-[(Z)-1-(cyclopenten-1-yl)prop-1-enyl]-N'-methylethanimidamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine?
The IUPAC name of 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine (CID 123682734) is 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine.
What is the SMILES notation for 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine?
The canonical SMILES for 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine is C=CC=CCC=CCCC1=CCC(CCC)/N=C(/C)NC1=C.
What is the InChIKey of 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine?
The InChIKey is MWNSIMHRNLMJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2/c1-5-7-8-9-10-11-12-14-19-15-16-20(13-6-2)22-18(4)21-17(19)3/h5,7-8,10-11,15,20H,1,3,6,9,12-14,16H2,2,4H3,(H,21,22).
What are the key properties of 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine?
2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine has a molecular weight of 298.47 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine is sourced from PubChem (CID 123682734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).