2-carboxyphenolate;2-octadecylsulfanylethanamine

C27H48NO3S- — CID 54723991

IUPAC2-carboxyphenolate;2-octadecylsulfanylethanamine
SMILESCCCCCCCCCCCCCCCCCCSCCN.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C20H43NS.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21;8-6-4-2-1-3-5(6)7(9)10/h2-21H2,1H3;1-4,8H,(H,9,10)/p-1
InChIKeyCMBDCOCBODYJRO-UHFFFAOYSA-M
MW466.75 g/mol
LogP7.40
Rot. Bonds20

About 2-carboxyphenolate;2-octadecylsulfanylethanamine

2-carboxyphenolate;2-octadecylsulfanylethanamine (PubChem CID 54723991) has the molecular formula C27H48NO3S- and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-carboxyphenolate;2-octadecylsulfanylethanamine.

Molecular Properties

Compound Name2-carboxyphenolate;2-octadecylsulfanylethanamine
PubChem CID54723991
Molecular FormulaC27H48NO3S-
Molecular Weight466.75 g/mol
Exact Mass466.34
IUPAC Name2-carboxyphenolate;2-octadecylsulfanylethanamine
SMILESCCCCCCCCCCCCCCCCCCSCCN.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C20H43NS.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21;8-6-4-2-1-3-5(6)7(9)10/h2-21H2,1H3;1-4,8H,(H,9,10)/p-1
InChIKeyCMBDCOCBODYJRO-UHFFFAOYSA-M
XLogP7.40
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-carboxyphenolate;tetracosyl 2-hydroxybenzoate
CID 54696522
2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
CID 54696520
decane;phthalic acid
CID 158763790
copper;2-aminoacetate;2-carboxyphenolate
CID 54741776
2-undecylsulfanylethanamine
CID 57215239
2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium
CID 88674106
2-carboxyphenolate;ethane;methane
CID 158005371
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
2-carboxyphenolate;gold(1+)
CID 54682314

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;2-octadecylsulfanylethanamine?
The IUPAC name of 2-carboxyphenolate;2-octadecylsulfanylethanamine (CID 54723991) is 2-carboxyphenolate;2-octadecylsulfanylethanamine.
What is the SMILES notation for 2-carboxyphenolate;2-octadecylsulfanylethanamine?
The canonical SMILES for 2-carboxyphenolate;2-octadecylsulfanylethanamine is CCCCCCCCCCCCCCCCCCSCCN.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;2-octadecylsulfanylethanamine?
The InChIKey is CMBDCOCBODYJRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H43NS.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21;8-6-4-2-1-3-5(6)7(9)10/h2-21H2,1H3;1-4,8H,(H,9,10)/p-1.
What are the key properties of 2-carboxyphenolate;2-octadecylsulfanylethanamine?
2-carboxyphenolate;2-octadecylsulfanylethanamine has a molecular weight of 466.75 g/mol, XLogP of 7.40, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;2-octadecylsulfanylethanamine is sourced from PubChem (CID 54723991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).