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

C27H42NO2+ — CID 57127528

IUPAC(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium
SMILESCC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)CCOCCOc1ccccc1
InChIInChI=1S/C27H42NO2/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/h7-16,23-24H,17-22H2,1-6H3/q+1
InChIKeyJWSQWXWJDSOPDU-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.15
Rot. Bonds13

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

(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium (PubChem CID 57127528) 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-[2-(2-phenoxyethoxy)ethyl]azanium.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium
PubChem CID57127528
Molecular FormulaC27H42NO2+
Molecular Weight412.64 g/mol
Exact Mass412.32
IUPAC Name(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium
SMILESCC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)CCOCCOc1ccccc1
InChIInChI=1S/C27H42NO2/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/h7-16,23-24H,17-22H2,1-6H3/q+1
InChIKeyJWSQWXWJDSOPDU-UHFFFAOYSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.15
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

didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride
CID 159403449
(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium
CID 87063312
triethyl-[2-[2-(2-phenoxyethoxy)ethoxy]ethyl]azanium
CID 57258749
benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
CID 87246655
benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride
CID 141051108
dimethyl-[2-(2-phenoxyethoxy)ethyl]-prop-2-enylazanium chloride
CID 67900173
2-(2-phenoxyethoxy)ethoxy-tri(propan-2-yl)silane
CID 142630702
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
2-methyl-N-[3-(2-phenoxyethoxy)propyl]propan-1-amine
CID 62456357
cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 123989591
2-(2-phenoxyethoxy)ethanol
CID 7715
benzyl-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium
CID 154393263

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium?
The IUPAC name of (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium (CID 57127528) is (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium.
What is the SMILES notation for (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium?
The canonical SMILES for (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium is CC(C)CC(CC(C)C)(c1ccccc1)[N+](C)(C)CCOCCOc1ccccc1.
What is the InChIKey of (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium?
The InChIKey is JWSQWXWJDSOPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO2/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/h7-16,23-24H,17-22H2,1-6H3/q+1.
What are the key properties of (2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium?
(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium has a molecular weight of 412.64 g/mol, XLogP of 6.15, 13 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-[2-(2-phenoxyethoxy)ethyl]azanium is sourced from PubChem (CID 57127528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).