didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride

C53H98Cl2N2O2 — CID 159403449

IUPACdidodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride
SMILESCC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)CCOCCOc1ccccc1.CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C27H42NO2.C26H56N.2ClH/c1-23(2)21-27(22-24(3)4,25-13-9-7-10-14-25)28(5,6)17-18-29-19-20-30-26-15-11-8-12-16-26;1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;;/h7-16,23-24H,17-22H2,1-6H3;5-26H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyLNQOONUYKWWHOX-UHFFFAOYSA-L
MW866.28 g/mol
LogP9.06
Rot. Bonds35

About didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride

didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride (PubChem CID 159403449) has the molecular formula C53H98Cl2N2O2 and a molecular weight of 866.28 g/mol. Its IUPAC name is didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride.

Molecular Properties

Compound Namedidodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride
PubChem CID159403449
Molecular FormulaC53H98Cl2N2O2
Molecular Weight866.28 g/mol
Exact Mass864.70
IUPAC Namedidodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride
SMILESCC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)CCOCCOc1ccccc1.CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C27H42NO2.C26H56N.2ClH/c1-23(2)21-27(22-24(3)4,25-13-9-7-10-14-25)28(5,6)17-18-29-19-20-30-26-15-11-8-12-16-26;1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;;/h7-16,23-24H,17-22H2,1-6H3;5-26H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyLNQOONUYKWWHOX-UHFFFAOYSA-L
XLogP9.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.28
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium
CID 57127528
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium
CID 87063312
2-pentoxyethoxybenzene
CID 54431229
benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride
CID 141051108
N-[2-(2-phenoxyethoxy)ethyl]hexan-1-amine
CID 62564835
pentoxybenzene;undecane
CID 174778179
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
CID 87246655

Frequently Asked Questions

What is the IUPAC name of didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride?
The IUPAC name of didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride (CID 159403449) is didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride.
What is the SMILES notation for didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride?
The canonical SMILES for didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride is CC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)CCOCCOc1ccccc1.CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride?
The InChIKey is LNQOONUYKWWHOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H42NO2.C26H56N.2ClH/c1-23(2)21-27(22-24(3)4,25-13-9-7-10-14-25)28(5,6)17-18-29-19-20-30-26-15-11-8-12-16-26;1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;;/h7-16,23-24H,17-22H2,1-6H3;5-26H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride?
didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride has a molecular weight of 866.28 g/mol, XLogP of 9.06, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride is sourced from PubChem (CID 159403449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).