(3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine

C17H25N — CID 89317828

IUPAC(3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine
SMILESC=CC(=C)/N=C/C/C=C\CC/C=C\CC/C=C\C
InChIInChI=1S/C17H25N/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-17(3)5-2/h4-6,9-10,13-14,16H,2-3,7-8,11-12,15H2,1H3/b6-4-,10-9-,14-13-,18-16+
InChIKeyJXXQKTMGYIOPSK-JHIKPHMCSA-N
MW243.39 g/mol
LogP5.40
Rot. Bonds10

About (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine

(3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine (PubChem CID 89317828) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine.

Molecular Properties

Compound Name(3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine
PubChem CID89317828
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name(3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine
SMILESC=CC(=C)/N=C/C/C=C\CC/C=C\CC/C=C\C
InChIInChI=1S/C17H25N/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-17(3)5-2/h4-6,9-10,13-14,16H,2-3,7-8,11-12,15H2,1H3/b6-4-,10-9-,14-13-,18-16+
InChIKeyJXXQKTMGYIOPSK-JHIKPHMCSA-N
XLogP5.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.39
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine?
The IUPAC name of (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine (CID 89317828) is (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine.
What is the SMILES notation for (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine?
The canonical SMILES for (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine is C=CC(=C)/N=C/C/C=C\CC/C=C\CC/C=C\C.
What is the InChIKey of (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine?
The InChIKey is JXXQKTMGYIOPSK-JHIKPHMCSA-N. The full InChI is InChI=1S/C17H25N/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-17(3)5-2/h4-6,9-10,13-14,16H,2-3,7-8,11-12,15H2,1H3/b6-4-,10-9-,14-13-,18-16+.
What are the key properties of (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine?
(3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine has a molecular weight of 243.39 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine is sourced from PubChem (CID 89317828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).