2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium

C30H45Cl2NO4 — CID 173406267

IUPAC2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1Cl.O=C([O-])c1ccccc1Cl
InChIInChI=1S/C16H36N.2C7H5ClO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-6-4-2-1-3-5(6)7(9)10/h5-16H2,1-4H3;2*1-4H,(H,9,10)/q+1;;/p-1
InChIKeyOONLOAXUBNEEBZ-UHFFFAOYSA-M
MW554.60 g/mol
LogP7.75
Rot. Bonds14

About 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium

2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium (PubChem CID 173406267) has the molecular formula C30H45Cl2NO4 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium.

Molecular Properties

Compound Name2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
PubChem CID173406267
Molecular FormulaC30H45Cl2NO4
Molecular Weight554.60 g/mol
Exact Mass553.27
IUPAC Name2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1Cl.O=C([O-])c1ccccc1Cl
InChIInChI=1S/C16H36N.2C7H5ClO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-6-4-2-1-3-5(6)7(9)10/h5-16H2,1-4H3;2*1-4H,(H,9,10)/q+1;;/p-1
InChIKeyOONLOAXUBNEEBZ-UHFFFAOYSA-M
XLogP7.75
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
decane;phthalic acid
CID 158763790
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
CID 18948207
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
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2-chlorobenzenesulfinic acid;tetrabutylazanium
CID 174879776
3-phenylpropanoate;tetrabutylazanium
CID 164672874
2-chloro-4-tributylstannylbenzoic acid
CID 177426097

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium?
The IUPAC name of 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium (CID 173406267) is 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium.
What is the SMILES notation for 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium?
The canonical SMILES for 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1Cl.O=C([O-])c1ccccc1Cl.
What is the InChIKey of 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium?
The InChIKey is OONLOAXUBNEEBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.2C7H5ClO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-6-4-2-1-3-5(6)7(9)10/h5-16H2,1-4H3;2*1-4H,(H,9,10)/q+1;;/p-1.
What are the key properties of 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium?
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium has a molecular weight of 554.60 g/mol, XLogP of 7.75, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium is sourced from PubChem (CID 173406267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).