4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid

C29H45NO5S — CID 3709167

IUPAC4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C29H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-29(32)26-23-27(36(33,34)35)24-20-17-18-21-25(24)28(26)31/h17-18,20-21,23,31H,2-16,19,22H2,1H3,(H,30,32)(H,33,34,35)
InChIKeyQKNCXJBBBPCOHP-UHFFFAOYSA-N
MW519.75 g/mol
LogP7.78
Rot. Bonds19

About 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid

4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid (PubChem CID 3709167) has the molecular formula C29H45NO5S and a molecular weight of 519.75 g/mol. Its IUPAC name is 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
PubChem CID3709167
Molecular FormulaC29H45NO5S
Molecular Weight519.75 g/mol
Exact Mass519.30
IUPAC Name4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C29H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-29(32)26-23-27(36(33,34)35)24-20-17-18-21-25(24)28(26)31/h17-18,20-21,23,31H,2-16,19,22H2,1H3,(H,30,32)(H,33,34,35)
InChIKeyQKNCXJBBBPCOHP-UHFFFAOYSA-N
XLogP7.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
N-dodecyl-1-hydroxy-4-iodonaphthalene-2-carboxamide
CID 23456855
hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
CID 59109670
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
CID 121013601
N-dodecylnaphthalene-1-carboxamide
CID 4278758
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-(pentylcarbamoyl)benzoate
CID 7429981
2-(nonylcarbamoyl)benzoic acid
CID 177437719
4-hydroxy-N-pentylnaphthalene-1-carboxamide
CID 139771877
2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
CID 170850231
1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
CID 102360189

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid (CID 3709167) is 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid is CCCCCCCCCCCCCCCCCCNC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O.
What is the InChIKey of 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid?
The InChIKey is QKNCXJBBBPCOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-29(32)26-23-27(36(33,34)35)24-20-17-18-21-25(24)28(26)31/h17-18,20-21,23,31H,2-16,19,22H2,1H3,(H,30,32)(H,33,34,35).
What are the key properties of 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid?
4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid has a molecular weight of 519.75 g/mol, XLogP of 7.78, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 3709167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).