benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride

C25H38ClNO — CID 161190016

IUPACbenzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
SMILESCC(C)CC(CC(C)C)[N+](C)(CCOc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO.ClH/c1-21(2)18-24(19-22(3)4)26(5,20-23-12-8-6-9-13-23)16-17-27-25-14-10-7-11-15-25;/h6-15,21-22,24H,16-20H2,1-5H3;1H/q+1;/p-1
InChIKeyUTOZBVDBGXWDFZ-UHFFFAOYSA-M
MW404.04 g/mol
LogP3.18
Rot. Bonds11

About benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride

benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride (PubChem CID 161190016) has the molecular formula C25H38ClNO and a molecular weight of 404.04 g/mol. Its IUPAC name is benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
PubChem CID161190016
Molecular FormulaC25H38ClNO
Molecular Weight404.04 g/mol
Exact Mass403.26
IUPAC Namebenzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
SMILESCC(C)CC(CC(C)C)[N+](C)(CCOc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H38NO.ClH/c1-21(2)18-24(19-22(3)4)26(5,20-23-12-8-6-9-13-23)16-17-27-25-14-10-7-11-15-25;/h6-15,21-22,24H,16-20H2,1-5H3;1H/q+1;/p-1
InChIKeyUTOZBVDBGXWDFZ-UHFFFAOYSA-M
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.04
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-(3-methyl-1-phenylbutyl)-(2-phenoxyethyl)azanium
CID 87258781
benzyl-dimethyl-(2-phenoxyethoxy)azanium
CID 57466456
benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride
CID 141051108
benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
CID 87246655
benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium
CID 88810450
dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride
CID 87605369
benzene;dimethyl-(2-phenoxyethyl)-(thiophen-2-ylmethyl)azanium;chloride
CID 87318338
2,6-dimethylheptan-4-yl-ethyl-methyl-phenoxyazanium
CID 175446495
benzyl-dimethyl-[2-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]ethoxy]azanium
CID 87334529
benzyl-dimethyl-(2-phenoxyethyl)phosphanium
CID 126733659
4-methyl-N-(3-phenoxypropyl)pentan-2-amine
CID 62380766
N,5-dimethyl-1-phenoxyhexan-3-amine
CID 60799426

Frequently Asked Questions

What is the IUPAC name of benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride?
The IUPAC name of benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride (CID 161190016) is benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride.
What is the SMILES notation for benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride?
The canonical SMILES for benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride is CC(C)CC(CC(C)C)[N+](C)(CCOc1ccccc1)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride?
The InChIKey is UTOZBVDBGXWDFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38NO.ClH/c1-21(2)18-24(19-22(3)4)26(5,20-23-12-8-6-9-13-23)16-17-27-25-14-10-7-11-15-25;/h6-15,21-22,24H,16-20H2,1-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride?
benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride has a molecular weight of 404.04 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride is sourced from PubChem (CID 161190016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).