ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium

C17H28N+ — CID 123221675

IUPACethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium
SMILESCC=CC(C=CC(C)=CC/[N+](C)=C/C)=CCCC
InChIInChI=1S/C17H28N/c1-6-9-11-17(10-7-2)13-12-16(4)14-15-18(5)8-3/h7-8,10-14H,6,9,15H2,1-5H3/q+1/b10-7?,13-12?,16-14?,17-11?,18-8+
InChIKeyXDXNKFYOWVZYSS-VWKRAKJSSA-N
MW246.42 g/mol
LogP4.52
Rot. Bonds7

About ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium

ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium (PubChem CID 123221675) has the molecular formula C17H28N+ and a molecular weight of 246.42 g/mol. Its IUPAC name is ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium.

Molecular Properties

Compound Nameethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium
PubChem CID123221675
Molecular FormulaC17H28N+
Molecular Weight246.42 g/mol
Exact Mass246.22
IUPAC Nameethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium
SMILESCC=CC(C=CC(C)=CC/[N+](C)=C/C)=CCCC
InChIInChI=1S/C17H28N/c1-6-9-11-17(10-7-2)13-12-16(4)14-15-18(5)8-3/h7-8,10-14H,6,9,15H2,1-5H3/q+1/b10-7?,13-12?,16-14?,17-11?,18-8+
InChIKeyXDXNKFYOWVZYSS-VWKRAKJSSA-N
XLogP4.52
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium?
The IUPAC name of ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium (CID 123221675) is ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium.
What is the SMILES notation for ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium?
The canonical SMILES for ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium is CC=CC(C=CC(C)=CC/[N+](C)=C/C)=CCCC.
What is the InChIKey of ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium?
The InChIKey is XDXNKFYOWVZYSS-VWKRAKJSSA-N. The full InChI is InChI=1S/C17H28N/c1-6-9-11-17(10-7-2)13-12-16(4)14-15-18(5)8-3/h7-8,10-14H,6,9,15H2,1-5H3/q+1/b10-7?,13-12?,16-14?,17-11?,18-8+.
What are the key properties of ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium?
ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium has a molecular weight of 246.42 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidene-methyl-(3-methyl-6-prop-1-enyldeca-2,4,6-trienyl)azanium is sourced from PubChem (CID 123221675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).