(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium

C27H42NO2+ — CID 87063312

IUPAC(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium
SMILESCC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)C(C)OCCOc1ccccc1
InChIInChI=1S/C27H42NO2/c1-22(2)20-27(21-23(3)4,25-14-10-8-11-15-25)28(6,7)24(5)29-18-19-30-26-16-12-9-13-17-26/h8-17,22-24H,18-21H2,1-7H3/q+1
InChIKeyCVOPVLDEJAWRMO-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.49
Rot. Bonds12

About (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium

(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium (PubChem CID 87063312) has the molecular formula C27H42NO2+ and a molecular weight of 412.64 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium
PubChem CID87063312
Molecular FormulaC27H42NO2+
Molecular Weight412.64 g/mol
Exact Mass412.32
IUPAC Name(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium
SMILESCC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)C(C)OCCOc1ccccc1
InChIInChI=1S/C27H42NO2/c1-22(2)20-27(21-23(3)4,25-14-10-8-11-15-25)28(6,7)24(5)29-18-19-30-26-16-12-9-13-17-26/h8-17,22-24H,18-21H2,1-7H3/q+1
InChIKeyCVOPVLDEJAWRMO-UHFFFAOYSA-N
XLogP6.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride
CID 159403449
dimethyl-(3-methyl-1-phenylbutyl)-[1-(2-phenoxyethoxy)ethyl]azanium chloride
CID 87605369
dimethyl-[1-(2-phenoxyethoxy)ethyl]-[[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium chloride
CID 87268759
2-butan-2-yloxyethoxybenzene;2-(2-methoxyethoxy)butane
CID 91062489
dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium
CID 88805238
2-phenoxyethylmercury
CID 163598363
2-methyl-4-(2-phenoxyethoxy)-2-(propan-2-ylamino)pentan-1-ol
CID 64804028
anisole;2-(5,5-dimethylhexan-2-yloxy)ethoxybenzene
CID 175384106
benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
CID 87246655
(1S)-1-[4-(2-phenoxyethoxy)phenyl]ethanol
CID 78930795
1-(2-methylpropyl)-2-(phenoxymethyl)benzene
CID 173253706

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium?
The IUPAC name of (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium (CID 87063312) is (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium.
What is the SMILES notation for (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium?
The canonical SMILES for (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium is CC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)C(C)OCCOc1ccccc1.
What is the InChIKey of (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium?
The InChIKey is CVOPVLDEJAWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO2/c1-22(2)20-27(21-23(3)4,25-14-10-8-11-15-25)28(6,7)24(5)29-18-19-30-26-16-12-9-13-17-26/h8-17,22-24H,18-21H2,1-7H3/q+1.
What are the key properties of (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium?
(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium has a molecular weight of 412.64 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium is sourced from PubChem (CID 87063312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).