(7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine

C15H20N2 — CID 89053548

IUPAC(7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine
SMILESC=C1CC/C=C\N(C)/C(C(=C)/C=C\C=C/C)=N\1
InChIInChI=1S/C15H20N2/c1-5-6-7-10-13(2)15-16-14(3)11-8-9-12-17(15)4/h5-7,9-10,12H,2-3,8,11H2,1,4H3/b6-5-,10-7-,12-9-,16-15-
InChIKeyAQILPZATUCMWTM-WDWNXTKKSA-N
MW228.34 g/mol
LogP3.83
Rot. Bonds3

About (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine

(7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine (PubChem CID 89053548) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine.

Molecular Properties

Compound Name(7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine
PubChem CID89053548
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine
SMILESC=C1CC/C=C\N(C)/C(C(=C)/C=C\C=C/C)=N\1
InChIInChI=1S/C15H20N2/c1-5-6-7-10-13(2)15-16-14(3)11-8-9-12-17(15)4/h5-7,9-10,12H,2-3,8,11H2,1,4H3/b6-5-,10-7-,12-9-,16-15-
InChIKeyAQILPZATUCMWTM-WDWNXTKKSA-N
XLogP3.83
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.83
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 (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine?
The IUPAC name of (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine (CID 89053548) is (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine.
What is the SMILES notation for (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine?
The canonical SMILES for (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine is C=C1CC/C=C\N(C)/C(C(=C)/C=C\C=C/C)=N\1.
What is the InChIKey of (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine?
The InChIKey is AQILPZATUCMWTM-WDWNXTKKSA-N. The full InChI is InChI=1S/C15H20N2/c1-5-6-7-10-13(2)15-16-14(3)11-8-9-12-17(15)4/h5-7,9-10,12H,2-3,8,11H2,1,4H3/b6-5-,10-7-,12-9-,16-15-.
What are the key properties of (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine?
(7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine has a molecular weight of 228.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine is sourced from PubChem (CID 89053548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).