2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium

C18H32NO+ — CID 175446495

IUPAC2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium
SMILESCC[N+](C)(Oc1ccccc1)C(CC(C)C)CC(C)C
InChIInChI=1S/C18H32NO/c1-7-19(6,20-18-11-9-8-10-12-18)17(13-15(2)3)14-16(4)5/h8-12,15-17H,7,13-14H2,1-6H3/q+1
InChIKeyHHVGQIUSUBABLR-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.91
Rot. Bonds8

About 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium

2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium (PubChem CID 175446495) has the molecular formula C18H32NO+ and a molecular weight of 278.46 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium.

Molecular Properties

Compound Name2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium
PubChem CID175446495
Molecular FormulaC18H32NO+
Molecular Weight278.46 g/mol
Exact Mass278.25
IUPAC Name2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium
SMILESCC[N+](C)(Oc1ccccc1)C(CC(C)C)CC(C)C
InChIInChI=1S/C18H32NO/c1-7-19(6,20-18-11-9-8-10-12-18)17(13-15(2)3)14-16(4)5/h8-12,15-17H,7,13-14H2,1-6H3/q+1
InChIKeyHHVGQIUSUBABLR-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
CID 161190016
ethyl-formyl-diphenoxyazanium
CID 88807310
(1-ethoxy-5-methyl-1-phenoxyhex-1-en-3-yl)-ethyl-dimethylazanium chloride
CID 69029376
[ethoxy(methoxy)methyl]-dimethyl-phenoxyazanium
CID 150700391
1-(5-methylhexan-3-yl)-4-phenoxybenzene
CID 144899033
dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium
CID 87258781
benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium
CID 88810450
[3-methyl-1-(3-methyl-2-phenoxypentyl)sulfanylpentan-2-yl]oxybenzene
CID 151891928
2-methylpropylalumane;phenoxybenzene
CID 175332476
1-amino-4-methyl-1-phenoxypentan-2-ol
CID 20505639
phenyl N-(2-hydroxy-4-methylpentyl)carbamate
CID 113258696
1-(1-hydroxyethylsulfanyl)ethanol;phenoxybenzene
CID 21117107

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium?
The IUPAC name of 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium (CID 175446495) is 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium.
What is the SMILES notation for 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium?
The canonical SMILES for 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium is CC[N+](C)(Oc1ccccc1)C(CC(C)C)CC(C)C.
What is the InChIKey of 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium?
The InChIKey is HHVGQIUSUBABLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO/c1-7-19(6,20-18-11-9-8-10-12-18)17(13-15(2)3)14-16(4)5/h8-12,15-17H,7,13-14H2,1-6H3/q+1.
What are the key properties of 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium?
2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium has a molecular weight of 278.46 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium is sourced from PubChem (CID 175446495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).