sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate

C65H117NaO4S — CID 122613029

IUPACsodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
SMILESC=O.CCCCCCCCCCCCCCCCCCc1c(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C64H116O3S.CH2O.Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54-59-60(55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62(64(68(65,66)67)63-58-53-52-56-61(59)63)57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-2;/h52-53,56,58H,4-51,54-55,57H2,1-3H3,(H,65,66,67);1H2;/q;;+1/p-1
InChIKeyLXCOHGUHTHCBAR-UHFFFAOYSA-M
MW1017.70 g/mol
LogP18.98
Rot. Bonds52

About sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate

sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate (PubChem CID 122613029) has the molecular formula C65H117NaO4S and a molecular weight of 1017.70 g/mol. Its IUPAC name is sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
PubChem CID122613029
Molecular FormulaC65H117NaO4S
Molecular Weight1017.70 g/mol
Exact Mass1016.86
IUPAC Namesodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
SMILESC=O.CCCCCCCCCCCCCCCCCCc1c(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C64H116O3S.CH2O.Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54-59-60(55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62(64(68(65,66)67)63-58-53-52-56-61(59)63)57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-2;/h52-53,56,58H,4-51,54-55,57H2,1-3H3,(H,65,66,67);1H2;/q;;+1/p-1
InChIKeyLXCOHGUHTHCBAR-UHFFFAOYSA-M
XLogP18.98
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.70
LogP ≤ 518.98
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_2', 'substructure': 'N/A'}

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Related Compounds

sodium;formaldehyde;2,3,4-tris-decylnaphthalene-1-sulfonate
CID 122612210
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
CID 141384141
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
sodium 2,4-di(undecyl)naphthalene-1-sulfonate
CID 101324350
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate
CID 6455143
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669

Frequently Asked Questions

What is the IUPAC name of sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate?
The IUPAC name of sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate (CID 122613029) is sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate?
The canonical SMILES for sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate is C=O.CCCCCCCCCCCCCCCCCCc1c(CCCCCCCCCCCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate?
The InChIKey is LXCOHGUHTHCBAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C64H116O3S.CH2O.Na/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54-59-60(55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)62(64(68(65,66)67)63-58-53-52-56-61(59)63)57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-2;/h52-53,56,58H,4-51,54-55,57H2,1-3H3,(H,65,66,67);1H2;/q;;+1/p-1.
What are the key properties of sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate?
sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate has a molecular weight of 1017.70 g/mol, XLogP of 18.98, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate is sourced from PubChem (CID 122613029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).