[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium

C38H61N2O4+ — CID 159647899

IUPAC[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
SMILESCc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC(CC(=O)Oc2cc(C(C)C)ccc2C)N(C)C)c1
InChIInChI=1S/C38H61N2O4/c1-28(2)32-21-20-31(6)35(25-32)43-37(41)26-33(39(7)8)18-16-14-12-11-13-15-17-23-40(9,10)27-38(42)44-36-24-30(5)19-22-34(36)29(3)4/h19-22,24-25,28-29,33H,11-18,23,26-27H2,1-10H3/q+1
InChIKeyMREMVZJERSZMJM-UHFFFAOYSA-N
MW609.92 g/mol
LogP8.58
Rot. Bonds19

About [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium

[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium (PubChem CID 159647899) has the molecular formula C38H61N2O4+ and a molecular weight of 609.92 g/mol. Its IUPAC name is [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
PubChem CID159647899
Molecular FormulaC38H61N2O4+
Molecular Weight609.92 g/mol
Exact Mass609.46
IUPAC Name[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
SMILESCc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC(CC(=O)Oc2cc(C(C)C)ccc2C)N(C)C)c1
InChIInChI=1S/C38H61N2O4/c1-28(2)32-21-20-31(6)35(25-32)43-37(41)26-33(39(7)8)18-16-14-12-11-13-15-17-23-40(9,10)27-38(42)44-36-24-30(5)19-22-34(36)29(3)4/h19-22,24-25,28-29,33H,11-18,23,26-27H2,1-10H3/q+1
InChIKeyMREMVZJERSZMJM-UHFFFAOYSA-N
XLogP8.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.92
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium with MolForge

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Related Compounds

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
[(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
ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 163265203
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
N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 86907722
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(2-methyl-5-propan-2-ylphenyl) (3R)-3,4-diphenylbutanoate
CID 141338319
(2-methyl-5-propan-2-ylphenyl) 5-[2-(dimethylamino)ethylamino]-5-oxopentanoate;hydrochloride
CID 155566953

Frequently Asked Questions

What is the IUPAC name of [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The IUPAC name of [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium (CID 159647899) is [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium.
What is the SMILES notation for [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The canonical SMILES for [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium is Cc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC(CC(=O)Oc2cc(C(C)C)ccc2C)N(C)C)c1.
What is the InChIKey of [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium?
The InChIKey is MREMVZJERSZMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N2O4/c1-28(2)32-21-20-31(6)35(25-32)43-37(41)26-33(39(7)8)18-16-14-12-11-13-15-17-23-40(9,10)27-38(42)44-36-24-30(5)19-22-34(36)29(3)4/h19-22,24-25,28-29,33H,11-18,23,26-27H2,1-10H3/q+1.
What are the key properties of [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium?
[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium has a molecular weight of 609.92 g/mol, XLogP of 8.58, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium is sourced from PubChem (CID 159647899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).