4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine

C17H18N2 — CID 170348836

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine
SMILESC=C/C(=C\C=C/C)c1ncnc(=C)ccccc1=C
InChIInChI=1S/C17H18N2/c1-5-7-12-16(6-2)17-14(3)10-8-9-11-15(4)18-13-19-17/h5-13H,2-4H2,1H3/b7-5-,10-8+,11-9-,16-12+,18-13+,19-17+
InChIKeyLJXNLXWSTROUSN-XEHMVHBUSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine

4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine (PubChem CID 170348836) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine
PubChem CID170348836
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine
SMILESC=C/C(=C\C=C/C)c1ncnc(=C)ccccc1=C
InChIInChI=1S/C17H18N2/c1-5-7-12-16(6-2)17-14(3)10-8-9-11-15(4)18-13-19-17/h5-13H,2-4H2,1H3/b7-5-,10-8+,11-9-,16-12+,18-13+,19-17+
InChIKeyLJXNLXWSTROUSN-XEHMVHBUSA-N
XLogP2.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine (CID 170348836) is 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine is C=C/C(=C\C=C/C)c1ncnc(=C)ccccc1=C.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine?
The InChIKey is LJXNLXWSTROUSN-XEHMVHBUSA-N. The full InChI is InChI=1S/C17H18N2/c1-5-7-12-16(6-2)17-14(3)10-8-9-11-15(4)18-13-19-17/h5-13H,2-4H2,1H3/b7-5-,10-8+,11-9-,16-12+,18-13+,19-17+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine?
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine has a molecular weight of 250.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,10-dimethylidene-1,3-diazecine is sourced from PubChem (CID 170348836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).