disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate

C26H36Na2O7S2 — CID 161031743

IUPACdisodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate
SMILESCCCCCCCCCCCCC1=C=C=C(OC2=C=C=CC=C2)C=C1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H30O.2CH4O3S.2Na/c1-2-3-4-5-6-7-8-9-10-12-15-22-18-20-24(21-19-22)25-23-16-13-11-14-17-23;2*1-5(2,3)4;;/h11,13,16,18,20H,2-10,12,15H2,1H3;2*1H3,(H,2,3,4);;/q;;;2*+1/p-2
InChIKeyTZSCTZBQJCHLLT-UHFFFAOYSA-L
MW570.68 g/mol
LogP-0.46
Rot. Bonds13

About disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate

disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate (PubChem CID 161031743) has the molecular formula C26H36Na2O7S2 and a molecular weight of 570.68 g/mol. Its IUPAC name is disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate.

Molecular Properties

Compound Namedisodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate
PubChem CID161031743
Molecular FormulaC26H36Na2O7S2
Molecular Weight570.68 g/mol
Exact Mass570.17
IUPAC Namedisodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate
SMILESCCCCCCCCCCCCC1=C=C=C(OC2=C=C=CC=C2)C=C1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H30O.2CH4O3S.2Na/c1-2-3-4-5-6-7-8-9-10-12-15-22-18-20-24(21-19-22)25-23-16-13-11-14-17-23;2*1-5(2,3)4;;/h11,13,16,18,20H,2-10,12,15H2,1H3;2*1H3,(H,2,3,4);;/q;;;2*+1/p-2
InChIKeyTZSCTZBQJCHLLT-UHFFFAOYSA-L
XLogP-0.46
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
magnesium bis(2-tetracontylbenzenesulfonate)
CID 101306554
magnesium bis(2-tritriacontylbenzenesulfonate)
CID 101306431
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
disodium;undecylbenzene;sulfate
CID 159605897

Frequently Asked Questions

What is the IUPAC name of disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate?
The IUPAC name of disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate (CID 161031743) is disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate.
What is the SMILES notation for disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate?
The canonical SMILES for disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate is CCCCCCCCCCCCC1=C=C=C(OC2=C=C=CC=C2)C=C1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate?
The InChIKey is TZSCTZBQJCHLLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H30O.2CH4O3S.2Na/c1-2-3-4-5-6-7-8-9-10-12-15-22-18-20-24(21-19-22)25-23-16-13-11-14-17-23;2*1-5(2,3)4;;/h11,13,16,18,20H,2-10,12,15H2,1H3;2*1H3,(H,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate?
disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate has a molecular weight of 570.68 g/mol, XLogP of -0.46, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-cyclohexa-1,2,3,5-tetraen-1-yloxy-4-dodecylcyclohexa-1,2,3,5-tetraene;methanesulfonate is sourced from PubChem (CID 161031743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).