(7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium

C13H28NO+ — CID 54058289

IUPAC(7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium
SMILESCC(=CC[N+](C)(C)C)CCCC(C)(C)O
InChIInChI=1S/C13H28NO/c1-12(9-11-14(4,5)6)8-7-10-13(2,3)15/h9,15H,7-8,10-11H2,1-6H3/q+1
InChIKeyLXVRXEDMXWZDNV-UHFFFAOYSA-N
MW214.37 g/mol
LogP2.58
Rot. Bonds6

About (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium

(7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium (PubChem CID 54058289) has the molecular formula C13H28NO+ and a molecular weight of 214.37 g/mol. Its IUPAC name is (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium.

Molecular Properties

Compound Name(7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium
PubChem CID54058289
Molecular FormulaC13H28NO+
Molecular Weight214.37 g/mol
Exact Mass214.22
IUPAC Name(7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium
SMILESCC(=CC[N+](C)(C)C)CCCC(C)(C)O
InChIInChI=1S/C13H28NO/c1-12(9-11-14(4,5)6)8-7-10-13(2,3)15/h9,15H,7-8,10-11H2,1-6H3/q+1
InChIKeyLXVRXEDMXWZDNV-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium?
The IUPAC name of (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium (CID 54058289) is (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium.
What is the SMILES notation for (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium?
The canonical SMILES for (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium is CC(=CC[N+](C)(C)C)CCCC(C)(C)O.
What is the InChIKey of (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium?
The InChIKey is LXVRXEDMXWZDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO/c1-12(9-11-14(4,5)6)8-7-10-13(2,3)15/h9,15H,7-8,10-11H2,1-6H3/q+1.
What are the key properties of (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium?
(7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium has a molecular weight of 214.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-3,7-dimethyloct-2-enyl)-trimethylazanium is sourced from PubChem (CID 54058289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).