dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium

C31H42NO2+ — CID 88805238

IUPACdimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium
SMILESCC(C)Cc1ccccc1C(CC(C)C)(OCCOc1ccccc1)[N+](C)(C)c1ccccc1
InChIInChI=1S/C31H42NO2/c1-25(2)23-27-15-13-14-20-30(27)31(24-26(3)4,32(5,6)28-16-9-7-10-17-28)34-22-21-33-29-18-11-8-12-19-29/h7-20,25-26H,21-24H2,1-6H3/q+1
InChIKeyWDORKXXIFCEDSB-UHFFFAOYSA-N
MW460.68 g/mol
LogP7.45
Rot. Bonds12

About dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium

dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium (PubChem CID 88805238) has the molecular formula C31H42NO2+ and a molecular weight of 460.68 g/mol. Its IUPAC name is dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium.

Molecular Properties

Compound Namedimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium
PubChem CID88805238
Molecular FormulaC31H42NO2+
Molecular Weight460.68 g/mol
Exact Mass460.32
IUPAC Namedimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium
SMILESCC(C)Cc1ccccc1C(CC(C)C)(OCCOc1ccccc1)[N+](C)(C)c1ccccc1
InChIInChI=1S/C31H42NO2/c1-25(2)23-27-15-13-14-20-30(27)31(24-26(3)4,32(5,6)28-16-9-7-10-17-28)34-22-21-33-29-18-11-8-12-19-29/h7-20,25-26H,21-24H2,1-6H3/q+1
InChIKeyWDORKXXIFCEDSB-UHFFFAOYSA-N
XLogP7.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 57.45
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

1-(2-methylpropyl)-2-(phenoxymethyl)benzene
CID 173253706
(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium
CID 57127528
(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[1-(2-phenoxyethoxy)ethyl]azanium
CID 87063312
2-phenoxyethylmercury
CID 163598363
2-ethyl-2-(2-phenoxyethoxy)butan-1-amine
CID 65050959
1-(2-methylpropyl)-2-propoxybenzene
CID 54411248
bis(2-methylbutan-2-yl)-(2-phenoxyethyl)phosphane
CID 139972833
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
2-(2-phenoxyethoxy)pentan-2-ol
CID 141202879
1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride
CID 159403449
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium?
The IUPAC name of dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium (CID 88805238) is dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium.
What is the SMILES notation for dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium?
The canonical SMILES for dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium is CC(C)Cc1ccccc1C(CC(C)C)(OCCOc1ccccc1)[N+](C)(C)c1ccccc1.
What is the InChIKey of dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium?
The InChIKey is WDORKXXIFCEDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42NO2/c1-25(2)23-27-15-13-14-20-30(27)31(24-26(3)4,32(5,6)28-16-9-7-10-17-28)34-22-21-33-29-18-11-8-12-19-29/h7-20,25-26H,21-24H2,1-6H3/q+1.
What are the key properties of dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium?
dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium has a molecular weight of 460.68 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-methyl-1-[2-(2-methylpropyl)phenyl]-1-(2-phenoxyethoxy)butyl]-phenylazanium is sourced from PubChem (CID 88805238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).