(5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine

C18H25N — CID 138648661

IUPAC(5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine
SMILESC=CCC(=N/C(=C)/C(C)=C\C=C(C)C)/C(C=C)=C/C
InChIInChI=1S/C18H25N/c1-8-11-18(17(9-2)10-3)19-16(7)15(6)13-12-14(4)5/h8-10,12-13H,1-2,7,11H2,3-6H3/b15-13-,17-10+,19-18+
InChIKeyOVRUBKGQOWTJTC-UCOXNMMPSA-N
MW255.40 g/mol
LogP5.56
Rot. Bonds7

About (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine

(5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine (PubChem CID 138648661) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine.

Molecular Properties

Compound Name(5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine
PubChem CID138648661
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC Name(5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine
SMILESC=CCC(=N/C(=C)/C(C)=C\C=C(C)C)/C(C=C)=C/C
InChIInChI=1S/C18H25N/c1-8-11-18(17(9-2)10-3)19-16(7)15(6)13-12-14(4)5/h8-10,12-13H,1-2,7,11H2,3-6H3/b15-13-,17-10+,19-18+
InChIKeyOVRUBKGQOWTJTC-UCOXNMMPSA-N
XLogP5.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine?
The IUPAC name of (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine (CID 138648661) is (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine.
What is the SMILES notation for (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine?
The canonical SMILES for (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine is C=CCC(=N/C(=C)/C(C)=C\C=C(C)C)/C(C=C)=C/C.
What is the InChIKey of (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine?
The InChIKey is OVRUBKGQOWTJTC-UCOXNMMPSA-N. The full InChI is InChI=1S/C18H25N/c1-8-11-18(17(9-2)10-3)19-16(7)15(6)13-12-14(4)5/h8-10,12-13H,1-2,7,11H2,3-6H3/b15-13-,17-10+,19-18+.
What are the key properties of (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine?
(5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine has a molecular weight of 255.40 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine is sourced from PubChem (CID 138648661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).