4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide

C32H51NO5S — CID 20565542

IUPAC4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(OCCSCC(O)CO)c2ccccc2c1O
InChIInChI=1S/C32H51NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-33-32(37)29-23-30(38-21-22-39-25-26(35)24-34)27-18-15-16-19-28(27)31(29)36/h15-16,18-19,23,26,34-36H,2-14,17,20-22,24-25H2,1H3,(H,33,37)
InChIKeyXJQXNFLZVATBQR-UHFFFAOYSA-N
MW561.83 g/mol
LogP7.22
Rot. Bonds23

About 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide

4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide (PubChem CID 20565542) has the molecular formula C32H51NO5S and a molecular weight of 561.83 g/mol. Its IUPAC name is 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
PubChem CID20565542
Molecular FormulaC32H51NO5S
Molecular Weight561.83 g/mol
Exact Mass561.35
IUPAC Name4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(OCCSCC(O)CO)c2ccccc2c1O
InChIInChI=1S/C32H51NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-33-32(37)29-23-30(38-21-22-39-25-26(35)24-34)27-18-15-16-19-28(27)31(29)36/h15-16,18-19,23,26,34-36H,2-14,17,20-22,24-25H2,1H3,(H,33,37)
InChIKeyXJQXNFLZVATBQR-UHFFFAOYSA-N
XLogP7.22
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
CID 170850231
hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
CID 59109670
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid
CID 59079335
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
N-dodecyl-1-hydroxy-4-iodonaphthalene-2-carboxamide
CID 23456855
4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
CID 3709167
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
CID 22751679
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
2-[2-[3-(hexylcarbamoyl)naphthalen-1-yl]oxyethylsulfanyl]tetradecanoic acid
CID 21297818
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109693

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide (CID 20565542) is 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide is CCCCCCCCCCCCCCCCNC(=O)c1cc(OCCSCC(O)CO)c2ccccc2c1O.
What is the InChIKey of 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is XJQXNFLZVATBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-33-32(37)29-23-30(38-21-22-39-25-26(35)24-34)27-18-15-16-19-28(27)31(29)36/h15-16,18-19,23,26,34-36H,2-14,17,20-22,24-25H2,1H3,(H,33,37).
What are the key properties of 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide?
4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 561.83 g/mol, XLogP of 7.22, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 20565542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).