N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine

C14H17N — CID 89441658

IUPACN-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine
SMILESC=C1C=CC=C/C1=N/C(/C=C/C)=C(C)C
InChIInChI=1S/C14H17N/c1-5-8-13(11(2)3)15-14-10-7-6-9-12(14)4/h5-10H,4H2,1-3H3/b8-5+,15-14+
InChIKeyOZUAUVVABLNIOL-PLPBUEGTSA-N
MW199.30 g/mol
LogP3.98
Rot. Bonds2

About N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine

N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine (PubChem CID 89441658) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound NameN-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine
PubChem CID89441658
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC NameN-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine
SMILESC=C1C=CC=C/C1=N/C(/C=C/C)=C(C)C
InChIInChI=1S/C14H17N/c1-5-8-13(11(2)3)15-14-10-7-6-9-12(14)4/h5-10H,4H2,1-3H3/b8-5+,15-14+
InChIKeyOZUAUVVABLNIOL-PLPBUEGTSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine?
The IUPAC name of N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine (CID 89441658) is N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine.
What is the SMILES notation for N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine?
The canonical SMILES for N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine is C=C1C=CC=C/C1=N/C(/C=C/C)=C(C)C.
What is the InChIKey of N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine?
The InChIKey is OZUAUVVABLNIOL-PLPBUEGTSA-N. The full InChI is InChI=1S/C14H17N/c1-5-8-13(11(2)3)15-14-10-7-6-9-12(14)4/h5-10H,4H2,1-3H3/b8-5+,15-14+.
What are the key properties of N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine?
N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine has a molecular weight of 199.30 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 89441658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).