1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine

C20H35N3 — CID 143343743

IUPAC1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine
SMILESC=CC(=C)/C=C(\C(=C)CC)n1cncc1C.C=CN.CC.CC
InChIInChI=1S/C14H18N2.C2H5N.2C2H6/c1-6-11(3)8-14(12(4)7-2)16-10-15-9-13(16)5;1-2-3;2*1-2/h6,8-10H,1,3-4,7H2,2,5H3;2H,1,3H2;2*1-2H3/b14-8-;;;
InChIKeyHARPKOOKCYQGHJ-WECKQYOFSA-N
MW317.52 g/mol
LogP5.88
Rot. Bonds5

About 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine

1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine (PubChem CID 143343743) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine.

Molecular Properties

Compound Name1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine
PubChem CID143343743
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine
SMILESC=CC(=C)/C=C(\C(=C)CC)n1cncc1C.C=CN.CC.CC
InChIInChI=1S/C14H18N2.C2H5N.2C2H6/c1-6-11(3)8-14(12(4)7-2)16-10-15-9-13(16)5;1-2-3;2*1-2/h6,8-10H,1,3-4,7H2,2,5H3;2H,1,3H2;2*1-2H3/b14-8-;;;
InChIKeyHARPKOOKCYQGHJ-WECKQYOFSA-N
XLogP5.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine?
The IUPAC name of 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine (CID 143343743) is 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine.
What is the SMILES notation for 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine?
The canonical SMILES for 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine is C=CC(=C)/C=C(\C(=C)CC)n1cncc1C.C=CN.CC.CC.
What is the InChIKey of 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine?
The InChIKey is HARPKOOKCYQGHJ-WECKQYOFSA-N. The full InChI is InChI=1S/C14H18N2.C2H5N.2C2H6/c1-6-11(3)8-14(12(4)7-2)16-10-15-9-13(16)5;1-2-3;2*1-2/h6,8-10H,1,3-4,7H2,2,5H3;2H,1,3H2;2*1-2H3/b14-8-;;;.
What are the key properties of 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine?
1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine has a molecular weight of 317.52 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methylimidazole;ethane;ethenamine is sourced from PubChem (CID 143343743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).