dihexylazanium;naphthalene-1-carboxylate

C23H35NO2 — CID 158142932

IUPACdihexylazanium;naphthalene-1-carboxylate
SMILESCCCCCC[NH2+]CCCCCC.O=C([O-])c1cccc2ccccc12
InChIInChI=1S/C12H27N.C11H8O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h13H,3-12H2,1-2H3;1-7H,(H,12,13)
InChIKeyFUDXSPDQEROWJT-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.91
Rot. Bonds11

About dihexylazanium;naphthalene-1-carboxylate

dihexylazanium;naphthalene-1-carboxylate (PubChem CID 158142932) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is dihexylazanium;naphthalene-1-carboxylate.

Molecular Properties

Compound Namedihexylazanium;naphthalene-1-carboxylate
PubChem CID158142932
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Namedihexylazanium;naphthalene-1-carboxylate
SMILESCCCCCC[NH2+]CCCCCC.O=C([O-])c1cccc2ccccc12
InChIInChI=1S/C12H27N.C11H8O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h13H,3-12H2,1-2H3;1-7H,(H,12,13)
InChIKeyFUDXSPDQEROWJT-UHFFFAOYSA-N
XLogP3.91
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihexylazanium;naphthalene-1-carboxylate?
The IUPAC name of dihexylazanium;naphthalene-1-carboxylate (CID 158142932) is dihexylazanium;naphthalene-1-carboxylate.
What is the SMILES notation for dihexylazanium;naphthalene-1-carboxylate?
The canonical SMILES for dihexylazanium;naphthalene-1-carboxylate is CCCCCC[NH2+]CCCCCC.O=C([O-])c1cccc2ccccc12.
What is the InChIKey of dihexylazanium;naphthalene-1-carboxylate?
The InChIKey is FUDXSPDQEROWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C11H8O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h13H,3-12H2,1-2H3;1-7H,(H,12,13).
What are the key properties of dihexylazanium;naphthalene-1-carboxylate?
dihexylazanium;naphthalene-1-carboxylate has a molecular weight of 357.54 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihexylazanium;naphthalene-1-carboxylate is sourced from PubChem (CID 158142932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).