2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine

C32H55NO3S — CID 173222195

IUPAC2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC.CCNCC
InChIInChI=1S/C28H44O3S.C4H11N/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;1-3-5-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);5H,3-4H2,1-2H3
InChIKeyYSUMVDHZOBQTII-UHFFFAOYSA-N
MW533.86 g/mol
LogP9.29
Rot. Bonds19

About 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine

2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine (PubChem CID 173222195) has the molecular formula C32H55NO3S and a molecular weight of 533.86 g/mol. Its IUPAC name is 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine.

Molecular Properties

Compound Name2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
PubChem CID173222195
Molecular FormulaC32H55NO3S
Molecular Weight533.86 g/mol
Exact Mass533.39
IUPAC Name2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC.CCNCC
InChIInChI=1S/C28H44O3S.C4H11N/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;1-3-5-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);5H,3-4H2,1-2H3
InChIKeyYSUMVDHZOBQTII-UHFFFAOYSA-N
XLogP9.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
CID 87740772
CID 87740772
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
CID 87528492
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411

Frequently Asked Questions

What is the IUPAC name of 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine?
The IUPAC name of 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine (CID 173222195) is 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine.
What is the SMILES notation for 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine?
The canonical SMILES for 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine is CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCCCCC.CCNCC.
What is the InChIKey of 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine?
The InChIKey is YSUMVDHZOBQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3S.C4H11N/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;1-3-5-4-2/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);5H,3-4H2,1-2H3.
What are the key properties of 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine?
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine has a molecular weight of 533.86 g/mol, XLogP of 9.29, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine is sourced from PubChem (CID 173222195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).