3-carboxynaphthalen-1-olate;tetrabutylazanium

C27H43NO3 — CID 139892829

IUPAC3-carboxynaphthalen-1-olate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cc([O-])c2ccccc2c1
InChIInChI=1S/C16H36N.C11H8O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h5-16H2,1-4H3;1-6,12H,(H,13,14)/q+1;/p-1
InChIKeyMHRXHYBFCORDSN-UHFFFAOYSA-M
MW429.65 g/mol
LogP6.62
Rot. Bonds13

About 3-carboxynaphthalen-1-olate;tetrabutylazanium

3-carboxynaphthalen-1-olate;tetrabutylazanium (PubChem CID 139892829) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is 3-carboxynaphthalen-1-olate;tetrabutylazanium.

Molecular Properties

Compound Name3-carboxynaphthalen-1-olate;tetrabutylazanium
PubChem CID139892829
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name3-carboxynaphthalen-1-olate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cc([O-])c2ccccc2c1
InChIInChI=1S/C16H36N.C11H8O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h5-16H2,1-4H3;1-6,12H,(H,13,14)/q+1;/p-1
InChIKeyMHRXHYBFCORDSN-UHFFFAOYSA-M
XLogP6.62
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.62
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

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2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium
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2-methoxycarbonylphenolate;tetrabutylazanium
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1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium
CID 161449264
1-[butyl(methyl)amino]isoquinoline-3-carboxylic acid
CID 43166513
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
3-phenylpropanoate;tetrabutylazanium
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4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
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CID 173406267

Frequently Asked Questions

What is the IUPAC name of 3-carboxynaphthalen-1-olate;tetrabutylazanium?
The IUPAC name of 3-carboxynaphthalen-1-olate;tetrabutylazanium (CID 139892829) is 3-carboxynaphthalen-1-olate;tetrabutylazanium.
What is the SMILES notation for 3-carboxynaphthalen-1-olate;tetrabutylazanium?
The canonical SMILES for 3-carboxynaphthalen-1-olate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cc([O-])c2ccccc2c1.
What is the InChIKey of 3-carboxynaphthalen-1-olate;tetrabutylazanium?
The InChIKey is MHRXHYBFCORDSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C11H8O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h5-16H2,1-4H3;1-6,12H,(H,13,14)/q+1;/p-1.
What are the key properties of 3-carboxynaphthalen-1-olate;tetrabutylazanium?
3-carboxynaphthalen-1-olate;tetrabutylazanium has a molecular weight of 429.65 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxynaphthalen-1-olate;tetrabutylazanium is sourced from PubChem (CID 139892829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).