2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium

C25H46NO3+ — CID 87876090

IUPAC2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium
SMILESCC(C)(C)C(=O)O.CCCC[N+](CCCC)(CCCC)Cc1ccc(OC)cc1
InChIInChI=1S/C20H36NO.C5H10O2/c1-5-8-15-21(16-9-6-2,17-10-7-3)18-19-11-13-20(22-4)14-12-19;1-5(2,3)4(6)7/h11-14H,5-10,15-18H2,1-4H3;1-3H3,(H,6,7)/q+1;
InChIKeyMOYOOFATMSXWQO-UHFFFAOYSA-N
MW408.65 g/mol
LogP6.53
Rot. Bonds12

About 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium

2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium (PubChem CID 87876090) has the molecular formula C25H46NO3+ and a molecular weight of 408.65 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium
PubChem CID87876090
Molecular FormulaC25H46NO3+
Molecular Weight408.65 g/mol
Exact Mass408.35
IUPAC Name2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium
SMILESCC(C)(C)C(=O)O.CCCC[N+](CCCC)(CCCC)Cc1ccc(OC)cc1
InChIInChI=1S/C20H36NO.C5H10O2/c1-5-8-15-21(16-9-6-2,17-10-7-3)18-19-11-13-20(22-4)14-12-19;1-5(2,3)4(6)7/h11-14H,5-10,15-18H2,1-4H3;1-3H3,(H,6,7)/q+1;
InChIKeyMOYOOFATMSXWQO-UHFFFAOYSA-N
XLogP6.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.65
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 146683250
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
[2-(4-methoxyphenyl)acetyl] pentanoate
CID 91448797
2,2-difluoro-3-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 55167754
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
2-[2-(4-methoxyphenyl)ethylamino]-2-methylpentanoic acid
CID 43619666
2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride
CID 139604133

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium (CID 87876090) is 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium is CC(C)(C)C(=O)O.CCCC[N+](CCCC)(CCCC)Cc1ccc(OC)cc1.
What is the InChIKey of 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is MOYOOFATMSXWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO.C5H10O2/c1-5-8-15-21(16-9-6-2,17-10-7-3)18-19-11-13-20(22-4)14-12-19;1-5(2,3)4(6)7/h11-14H,5-10,15-18H2,1-4H3;1-3H3,(H,6,7)/q+1;.
What are the key properties of 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium?
2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 408.65 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 87876090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).