(3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine

C20H34N2 — CID 171811063

IUPAC(3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine
SMILESC=C/C(=C\C(=N\CCC)\C(C)=C\CC)N1CCCCCCC1
InChIInChI=1S/C20H34N2/c1-5-13-18(4)20(21-14-6-2)17-19(7-3)22-15-11-9-8-10-12-16-22/h7,13,17H,3,5-6,8-12,14-16H2,1-2,4H3/b18-13+,19-17+,21-20-
InChIKeyUHMMJXVICRRYRX-QKPAQNKCSA-N
MW302.51 g/mol
LogP5.53
Rot. Bonds7

About (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine

(3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine (PubChem CID 171811063) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine.

Molecular Properties

Compound Name(3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine
PubChem CID171811063
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name(3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine
SMILESC=C/C(=C\C(=N\CCC)\C(C)=C\CC)N1CCCCCCC1
InChIInChI=1S/C20H34N2/c1-5-13-18(4)20(21-14-6-2)17-19(7-3)22-15-11-9-8-10-12-16-22/h7,13,17H,3,5-6,8-12,14-16H2,1-2,4H3/b18-13+,19-17+,21-20-
InChIKeyUHMMJXVICRRYRX-QKPAQNKCSA-N
XLogP5.53
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine?
The IUPAC name of (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine (CID 171811063) is (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine.
What is the SMILES notation for (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine?
The canonical SMILES for (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine is C=C/C(=C\C(=N\CCC)\C(C)=C\CC)N1CCCCCCC1.
What is the InChIKey of (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine?
The InChIKey is UHMMJXVICRRYRX-QKPAQNKCSA-N. The full InChI is InChI=1S/C20H34N2/c1-5-13-18(4)20(21-14-6-2)17-19(7-3)22-15-11-9-8-10-12-16-22/h7,13,17H,3,5-6,8-12,14-16H2,1-2,4H3/b18-13+,19-17+,21-20-.
What are the key properties of (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine?
(3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine has a molecular weight of 302.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-3-(azocan-1-yl)-6-methyl-N-propylnona-1,3,6-trien-5-imine is sourced from PubChem (CID 171811063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).