4-tert-butylbenzoic acid;tetrabutylazanium

C27H50NO2+ — CID 66598931

IUPAC4-tert-butylbenzoic acid;tetrabutylazanium
SMILESCC(C)(C)c1ccc(C(=O)O)cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C11H14O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h5-16H2,1-4H3;4-7H,1-3H3,(H,12,13)/q+1;
InChIKeyBDMPKLVEQJWTQW-UHFFFAOYSA-N
MW420.70 g/mol
LogP7.69
Rot. Bonds13

About 4-tert-butylbenzoic acid;tetrabutylazanium

4-tert-butylbenzoic acid;tetrabutylazanium (PubChem CID 66598931) has the molecular formula C27H50NO2+ and a molecular weight of 420.70 g/mol. Its IUPAC name is 4-tert-butylbenzoic acid;tetrabutylazanium.

Molecular Properties

Compound Name4-tert-butylbenzoic acid;tetrabutylazanium
PubChem CID66598931
Molecular FormulaC27H50NO2+
Molecular Weight420.70 g/mol
Exact Mass420.38
IUPAC Name4-tert-butylbenzoic acid;tetrabutylazanium
SMILESCC(C)(C)c1ccc(C(=O)O)cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C11H14O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h5-16H2,1-4H3;4-7H,1-3H3,(H,12,13)/q+1;
InChIKeyBDMPKLVEQJWTQW-UHFFFAOYSA-N
XLogP7.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
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4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
4-(4-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856292
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
CID 175176965
CID 175176965
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-tert-butyl-N-nonylbenzamide
CID 4642451
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzoic acid;tetrabutylazanium?
The IUPAC name of 4-tert-butylbenzoic acid;tetrabutylazanium (CID 66598931) is 4-tert-butylbenzoic acid;tetrabutylazanium.
What is the SMILES notation for 4-tert-butylbenzoic acid;tetrabutylazanium?
The canonical SMILES for 4-tert-butylbenzoic acid;tetrabutylazanium is CC(C)(C)c1ccc(C(=O)O)cc1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 4-tert-butylbenzoic acid;tetrabutylazanium?
The InChIKey is BDMPKLVEQJWTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C11H14O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h5-16H2,1-4H3;4-7H,1-3H3,(H,12,13)/q+1;.
What are the key properties of 4-tert-butylbenzoic acid;tetrabutylazanium?
4-tert-butylbenzoic acid;tetrabutylazanium has a molecular weight of 420.70 g/mol, XLogP of 7.69, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzoic acid;tetrabutylazanium is sourced from PubChem (CID 66598931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).