sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride

C34H57NaO3S — CID 173287771

IUPACsodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCCc1ccc2c(S(=O)(=O)O)c(CCCCCCCCCCCC)ccc2c1.[H-].[Na+]
InChIInChI=1S/C34H56O3S.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-28-33-32(29-30)27-26-31(34(33)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;;/h25-29H,3-24H2,1-2H3,(H,35,36,37);;/q;+1;-1
InChIKeyNMPBXDLHRWVFSC-UHFFFAOYSA-N
MW568.88 g/mol
LogP8.13
Rot. Bonds23

About sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride

sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride (PubChem CID 173287771) has the molecular formula C34H57NaO3S and a molecular weight of 568.88 g/mol. Its IUPAC name is sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
PubChem CID173287771
Molecular FormulaC34H57NaO3S
Molecular Weight568.88 g/mol
Exact Mass568.39
IUPAC Namesodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
SMILESCCCCCCCCCCCCc1ccc2c(S(=O)(=O)O)c(CCCCCCCCCCCC)ccc2c1.[H-].[Na+]
InChIInChI=1S/C34H56O3S.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-28-33-32(29-30)27-26-31(34(33)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;;/h25-29H,3-24H2,1-2H3,(H,35,36,37);;/q;+1;-1
InChIKeyNMPBXDLHRWVFSC-UHFFFAOYSA-N
XLogP8.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.88
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
sodium 2,6-dihexylnaphthalene-1-sulfonate
CID 101324254
barium(2+);bis(2,6-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319305
barium(2+);bis(2,6-di(undecyl)naphthalene-1-sulfonate)
CID 101319062
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
CID 87495207
CID 87495207
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
sodium 2,7-di(tetradecyl)naphthalene-1-sulfonate
CID 101324414
4,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319657
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195

Frequently Asked Questions

What is the IUPAC name of sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride?
The IUPAC name of sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride (CID 173287771) is sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride?
The canonical SMILES for sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride is CCCCCCCCCCCCc1ccc2c(S(=O)(=O)O)c(CCCCCCCCCCCC)ccc2c1.[H-].[Na+].
What is the InChIKey of sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride?
The InChIKey is NMPBXDLHRWVFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O3S.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-28-33-32(29-30)27-26-31(34(33)38(35,36)37)24-22-20-18-16-14-12-10-8-6-4-2;;/h25-29H,3-24H2,1-2H3,(H,35,36,37);;/q;+1;-1.
What are the key properties of sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride?
sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride has a molecular weight of 568.88 g/mol, XLogP of 8.13, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride is sourced from PubChem (CID 173287771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).