(5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine

C17H22N2 — CID 146359454

IUPAC(5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine
SMILESC=CC/C=C(\C=C/C)C1=N/C(=C)/C=C\C=C/CN\1C
InChIInChI=1S/C17H22N2/c1-5-7-13-16(11-6-2)17-18-15(3)12-9-8-10-14-19(17)4/h5-6,8-13H,1,3,7,14H2,2,4H3/b10-8-,11-6-,12-9-,16-13+,18-17-
InChIKeyUHJFWEMRCXGTQB-ICQBICPJSA-N
MW254.38 g/mol
LogP4.03
Rot. Bonds4

About (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine

(5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine (PubChem CID 146359454) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine.

Molecular Properties

Compound Name(5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine
PubChem CID146359454
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine
SMILESC=CC/C=C(\C=C/C)C1=N/C(=C)/C=C\C=C/CN\1C
InChIInChI=1S/C17H22N2/c1-5-7-13-16(11-6-2)17-18-15(3)12-9-8-10-14-19(17)4/h5-6,8-13H,1,3,7,14H2,2,4H3/b10-8-,11-6-,12-9-,16-13+,18-17-
InChIKeyUHJFWEMRCXGTQB-ICQBICPJSA-N
XLogP4.03
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine?
The IUPAC name of (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine (CID 146359454) is (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine.
What is the SMILES notation for (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine?
The canonical SMILES for (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine is C=CC/C=C(\C=C/C)C1=N/C(=C)/C=C\C=C/CN\1C.
What is the InChIKey of (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine?
The InChIKey is UHJFWEMRCXGTQB-ICQBICPJSA-N. The full InChI is InChI=1S/C17H22N2/c1-5-7-13-16(11-6-2)17-18-15(3)12-9-8-10-14-19(17)4/h5-6,8-13H,1,3,7,14H2,2,4H3/b10-8-,11-6-,12-9-,16-13+,18-17-.
What are the key properties of (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine?
(5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine has a molecular weight of 254.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine is sourced from PubChem (CID 146359454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).