1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene

C30H47N2O4S- — CID 57013458

IUPAC1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)c1cc(NS(=O)[O-])c2ccccc2c1O
InChIInChI=1S/C30H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32(2)30(34)27-24-28(31-37(35)36)25-21-18-19-22-26(25)29(27)33/h18-19,21-22,24,31,33H,3-17,20,23H2,1-2H3,(H,35,36)/p-1
InChIKeyHIMLICRCPISXIA-UHFFFAOYSA-M
MW531.78 g/mol
LogP8.08
Rot. Bonds20

About 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene

1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene (PubChem CID 57013458) has the molecular formula C30H47N2O4S- and a molecular weight of 531.78 g/mol. Its IUPAC name is 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene.

Molecular Properties

Compound Name1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene
PubChem CID57013458
Molecular FormulaC30H47N2O4S-
Molecular Weight531.78 g/mol
Exact Mass531.33
IUPAC Name1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)c1cc(NS(=O)[O-])c2ccccc2c1O
InChIInChI=1S/C30H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32(2)30(34)27-24-28(31-37(35)36)25-21-18-19-22-26(25)29(27)33/h18-19,21-22,24,31,33H,3-17,20,23H2,1-2H3,(H,35,36)/p-1
InChIKeyHIMLICRCPISXIA-UHFFFAOYSA-M
XLogP8.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene?
The IUPAC name of 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene (CID 57013458) is 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene.
What is the SMILES notation for 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene?
The canonical SMILES for 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene is CCCCCCCCCCCCCCCCCCN(C)C(=O)c1cc(NS(=O)[O-])c2ccccc2c1O.
What is the InChIKey of 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene?
The InChIKey is HIMLICRCPISXIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H48N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32(2)30(34)27-24-28(31-37(35)36)25-21-18-19-22-26(25)29(27)33/h18-19,21-22,24,31,33H,3-17,20,23H2,1-2H3,(H,35,36)/p-1.
What are the key properties of 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene?
1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene has a molecular weight of 531.78 g/mol, XLogP of 8.08, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene is sourced from PubChem (CID 57013458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).