(7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium

C17H30N+ — CID 91281329

IUPAC(7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium
SMILESCC#CC(CC)=C(C)CCC=C(C)C[N+](C)(C)C
InChIInChI=1S/C17H30N/c1-8-11-17(9-2)16(4)13-10-12-15(3)14-18(5,6)7/h12H,9-10,13-14H2,1-7H3/q+1
InChIKeyBCMPXTVNGXDLFZ-UHFFFAOYSA-N
MW248.43 g/mol
LogP4.17
Rot. Bonds6

About (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium

(7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium (PubChem CID 91281329) has the molecular formula C17H30N+ and a molecular weight of 248.43 g/mol. Its IUPAC name is (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium.

Molecular Properties

Compound Name(7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium
PubChem CID91281329
Molecular FormulaC17H30N+
Molecular Weight248.43 g/mol
Exact Mass248.24
IUPAC Name(7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium
SMILESCC#CC(CC)=C(C)CCC=C(C)C[N+](C)(C)C
InChIInChI=1S/C17H30N/c1-8-11-17(9-2)16(4)13-10-12-15(3)14-18(5,6)7/h12H,9-10,13-14H2,1-7H3/q+1
InChIKeyBCMPXTVNGXDLFZ-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium?
The IUPAC name of (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium (CID 91281329) is (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium.
What is the SMILES notation for (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium?
The canonical SMILES for (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium is CC#CC(CC)=C(C)CCC=C(C)C[N+](C)(C)C.
What is the InChIKey of (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium?
The InChIKey is BCMPXTVNGXDLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N/c1-8-11-17(9-2)16(4)13-10-12-15(3)14-18(5,6)7/h12H,9-10,13-14H2,1-7H3/q+1.
What are the key properties of (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium?
(7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium has a molecular weight of 248.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2,6-dimethyldeca-2,6-dien-8-ynyl)-trimethylazanium is sourced from PubChem (CID 91281329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).