naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate

C24H35NO4S — CID 22415106

IUPACnaphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate
SMILESCCCCCCCCN(CC(C)C)C(=O)CS(=O)(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C24H35NO4S/c1-4-5-6-7-8-11-16-25(18-20(2)3)24(26)19-30(27,28)29-23-15-14-21-12-9-10-13-22(21)17-23/h9-10,12-15,17,20H,4-8,11,16,18-19H2,1-3H3
InChIKeyKSLIRFMOVIQTMJ-UHFFFAOYSA-N
MW433.61 g/mol
LogP5.39
Rot. Bonds13

About naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate

naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate (PubChem CID 22415106) has the molecular formula C24H35NO4S and a molecular weight of 433.61 g/mol. Its IUPAC name is naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate
PubChem CID22415106
Molecular FormulaC24H35NO4S
Molecular Weight433.61 g/mol
Exact Mass433.23
IUPAC Namenaphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate
SMILESCCCCCCCCN(CC(C)C)C(=O)CS(=O)(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C24H35NO4S/c1-4-5-6-7-8-11-16-25(18-20(2)3)24(26)19-30(27,28)29-23-15-14-21-12-9-10-13-22(21)17-23/h9-10,12-15,17,20H,4-8,11,16,18-19H2,1-3H3
InChIKeyKSLIRFMOVIQTMJ-UHFFFAOYSA-N
XLogP5.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate?
The IUPAC name of naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate (CID 22415106) is naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate.
What is the SMILES notation for naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate?
The canonical SMILES for naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate is CCCCCCCCN(CC(C)C)C(=O)CS(=O)(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate?
The InChIKey is KSLIRFMOVIQTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4S/c1-4-5-6-7-8-11-16-25(18-20(2)3)24(26)19-30(27,28)29-23-15-14-21-12-9-10-13-22(21)17-23/h9-10,12-15,17,20H,4-8,11,16,18-19H2,1-3H3.
What are the key properties of naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate?
naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate has a molecular weight of 433.61 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-[2-methylpropyl(octyl)amino]-2-oxoethanesulfonate is sourced from PubChem (CID 22415106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).