10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium

C38H62N2O4+2 — CID 153280952

IUPAC10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
SMILESCc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)Oc2cc(C(C)C)ccc2C)c1
InChIInChI=1S/C38H62N2O4/c1-29(2)33-21-20-32(6)35(26-33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-25-31(5)19-22-34(36)30(3)4/h19-22,25-26,29-30H,11-18,23-24,27-28H2,1-10H3/q+2
InChIKeyODFKNJVXDRGDKD-UHFFFAOYSA-N
MW610.92 g/mol
LogP8.33
Rot. Bonds19

About 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium

10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium (PubChem CID 153280952) has the molecular formula C38H62N2O4+2 and a molecular weight of 610.92 g/mol. Its IUPAC name is 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium.

Molecular Properties

Compound Name10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
PubChem CID153280952
Molecular FormulaC38H62N2O4+2
Molecular Weight610.92 g/mol
Exact Mass610.47
IUPAC Name10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
SMILESCc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)Oc2cc(C(C)C)ccc2C)c1
InChIInChI=1S/C38H62N2O4/c1-29(2)33-21-20-32(6)35(26-33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-25-31(5)19-22-34(36)30(3)4/h19-22,25-26,29-30H,11-18,23-24,27-28H2,1-10H3/q+2
InChIKeyODFKNJVXDRGDKD-UHFFFAOYSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.92
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium with MolForge

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Related Compounds

[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 159647899
ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 163265203
[(10R)-10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]undecyl]-[11-[dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]undecan-2-yl]-dimethylazanium;ethane;methane
CID 163265204
2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium
CID 58592307
10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride
CID 163265195
(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate
CID 142678181
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 133202318

Frequently Asked Questions

What is the IUPAC name of 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The IUPAC name of 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium (CID 153280952) is 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium.
What is the SMILES notation for 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The canonical SMILES for 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium is Cc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)Oc2cc(C(C)C)ccc2C)c1.
What is the InChIKey of 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The InChIKey is ODFKNJVXDRGDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O4/c1-29(2)33-21-20-32(6)35(26-33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-25-31(5)19-22-34(36)30(3)4/h19-22,25-26,29-30H,11-18,23-24,27-28H2,1-10H3/q+2.
What are the key properties of 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium?
10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium has a molecular weight of 610.92 g/mol, XLogP of 8.33, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium is sourced from PubChem (CID 153280952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).