[(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium

C13H21N2+ — CID 54465705

IUPAC[(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium
SMILESCNC=CC(C)=CC=C/C(C)=C/C=[NH+]/C
InChIInChI=1S/C13H20N2/c1-12(8-10-14-3)6-5-7-13(2)9-11-15-4/h5-11,14H,1-4H3/p+1/b7-5?,10-8?,12-6?,13-9+,15-11+
InChIKeyXERRSEMCSWLSFP-QMETYFCSSA-O
MW205.32 g/mol
LogP0.95
Rot. Bonds5

About [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium

[(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium (PubChem CID 54465705) has the molecular formula C13H21N2+ and a molecular weight of 205.32 g/mol. Its IUPAC name is [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium.

Molecular Properties

Compound Name[(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium
PubChem CID54465705
Molecular FormulaC13H21N2+
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name[(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium
SMILESCNC=CC(C)=CC=C/C(C)=C/C=[NH+]/C
InChIInChI=1S/C13H20N2/c1-12(8-10-14-3)6-5-7-13(2)9-11-15-4/h5-11,14H,1-4H3/p+1/b7-5?,10-8?,12-6?,13-9+,15-11+
InChIKeyXERRSEMCSWLSFP-QMETYFCSSA-O
XLogP0.95
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
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 [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium?
The IUPAC name of [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium (CID 54465705) is [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium.
What is the SMILES notation for [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium?
The canonical SMILES for [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium is CNC=CC(C)=CC=C/C(C)=C/C=[NH+]/C.
What is the InChIKey of [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium?
The InChIKey is XERRSEMCSWLSFP-QMETYFCSSA-O. The full InChI is InChI=1S/C13H20N2/c1-12(8-10-14-3)6-5-7-13(2)9-11-15-4/h5-11,14H,1-4H3/p+1/b7-5?,10-8?,12-6?,13-9+,15-11+.
What are the key properties of [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium?
[(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium has a molecular weight of 205.32 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethyl-9-(methylamino)nona-2,4,6,8-tetraenylidene]-methylazanium is sourced from PubChem (CID 54465705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).