(2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine

C19H25N — CID 138649338

IUPAC(2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine
SMILESC=CCC(=C\C)/C(/C=N/C1=CC=C(C)CC=C1C)=C\C
InChIInChI=1S/C19H25N/c1-6-9-17(7-2)18(8-3)14-20-19-13-11-15(4)10-12-16(19)5/h6-8,11-14H,1,9-10H2,2-5H3/b17-7+,18-8-,20-14+
InChIKeyJUBJDDMVFRLRAJ-ZZWOIZRPSA-N
MW267.42 g/mol
LogP5.71
Rot. Bonds5

About (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine

(2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine (PubChem CID 138649338) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine.

Molecular Properties

Compound Name(2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine
PubChem CID138649338
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name(2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine
SMILESC=CCC(=C\C)/C(/C=N/C1=CC=C(C)CC=C1C)=C\C
InChIInChI=1S/C19H25N/c1-6-9-17(7-2)18(8-3)14-20-19-13-11-15(4)10-12-16(19)5/h6-8,11-14H,1,9-10H2,2-5H3/b17-7+,18-8-,20-14+
InChIKeyJUBJDDMVFRLRAJ-ZZWOIZRPSA-N
XLogP5.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine?
The IUPAC name of (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine (CID 138649338) is (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine.
What is the SMILES notation for (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine?
The canonical SMILES for (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine is C=CCC(=C\C)/C(/C=N/C1=CC=C(C)CC=C1C)=C\C.
What is the InChIKey of (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine?
The InChIKey is JUBJDDMVFRLRAJ-ZZWOIZRPSA-N. The full InChI is InChI=1S/C19H25N/c1-6-9-17(7-2)18(8-3)14-20-19-13-11-15(4)10-12-16(19)5/h6-8,11-14H,1,9-10H2,2-5H3/b17-7+,18-8-,20-14+.
What are the key properties of (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine?
(2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine has a molecular weight of 267.42 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-N-(4,7-dimethylcyclohepta-1,3,6-trien-1-yl)-2,3-di(ethylidene)hex-5-en-1-imine is sourced from PubChem (CID 138649338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).