[(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium

C12H24N3+ — CID 168914377

IUPAC[(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium
SMILESC/C=C(CC)\C(N)=C(\C=N\C)[N+](C)(C)C
InChIInChI=1S/C12H24N3/c1-7-10(8-2)12(13)11(9-14-3)15(4,5)6/h7,9H,8,13H2,1-6H3/q+1/b10-7-,12-11+,14-9+
InChIKeyCMLOTXHFHHGDRE-JBPFTMALSA-N
MW210.34 g/mol
LogP1.92
Rot. Bonds4

About [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium

[(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium (PubChem CID 168914377) has the molecular formula C12H24N3+ and a molecular weight of 210.34 g/mol. Its IUPAC name is [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium
PubChem CID168914377
Molecular FormulaC12H24N3+
Molecular Weight210.34 g/mol
Exact Mass210.20
IUPAC Name[(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium
SMILESC/C=C(CC)\C(N)=C(\C=N\C)[N+](C)(C)C
InChIInChI=1S/C12H24N3/c1-7-10(8-2)12(13)11(9-14-3)15(4,5)6/h7,9H,8,13H2,1-6H3/q+1/b10-7-,12-11+,14-9+
InChIKeyCMLOTXHFHHGDRE-JBPFTMALSA-N
XLogP1.92
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium?
The IUPAC name of [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium (CID 168914377) is [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium.
What is the SMILES notation for [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium?
The canonical SMILES for [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium is C/C=C(CC)\C(N)=C(\C=N\C)[N+](C)(C)C.
What is the InChIKey of [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium?
The InChIKey is CMLOTXHFHHGDRE-JBPFTMALSA-N. The full InChI is InChI=1S/C12H24N3/c1-7-10(8-2)12(13)11(9-14-3)15(4,5)6/h7,9H,8,13H2,1-6H3/q+1/b10-7-,12-11+,14-9+.
What are the key properties of [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium?
[(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium has a molecular weight of 210.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-3-amino-4-ethyl-1-methyliminohexa-2,4-dien-2-yl]-trimethylazanium is sourced from PubChem (CID 168914377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).