disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate

C44H72Na2O9S2 — CID 159963317

About disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate

disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate (PubChem CID 159963317) has the molecular formula C44H72Na2O9S2 and a molecular weight of 855.16 g/mol. Its IUPAC name is disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate.

Molecular Properties

• Compound Name: disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate
• PubChem CID: 159963317
• Molecular Formula: C44H72Na2O9S2
• Molecular Weight: 855.16 g/mol
• Exact Mass: 854.44
• IUPAC Name: disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate
• SMILES: CC(C)Cc1ccc2ccccc2c1CC(C)C.CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccccc1O.O=S(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H24.C14H22O.C12H26O4S.2Na.H2O4S/c1-13(2)11-16-10-9-15-7-5-6-8-17(15)18(16)12-14(3)4;1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;;1-5(2,3)4/h5-10,13-14H,11-12H2,1-4H3;8-9,11-12,15H,2-7,10H2,1H3;2-12H2,1H3,(H,13,14,15);;;(H2,1,2,3,4)/q;;;2*+1;/p-2
• InChIKey: WWQXRBZCDQWEHJ-UHFFFAOYSA-L
• XLogP: 5.93
• TPSA: 164.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.16
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate?

The IUPAC name of disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate (CID 159963317) is disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate.

What is the SMILES notation for disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate?

The canonical SMILES for disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate is CC(C)Cc1ccc2ccccc2c1CC(C)C.CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccccc1O.O=S(=O)([O-])[O-].[Na+].[Na+].

What is the InChIKey of disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate?

The InChIKey is WWQXRBZCDQWEHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H24.C14H22O.C12H26O4S.2Na.H2O4S/c1-13(2)11-16-10-9-15-7-5-6-8-17(15)18(16)12-14(3)4;1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;;1-5(2,3)4/h5-10,13-14H,11-12H2,1-4H3;8-9,11-12,15H,2-7,10H2,1H3;2-12H2,1H3,(H,13,14,15);;;(H2,1,2,3,4)/q;;;2*+1;/p-2.

What are the key properties of disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate?

disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate has a molecular weight of 855.16 g/mol, XLogP of 5.93, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;1,2-bis(2-methylpropyl)naphthalene;dodecyl hydrogen sulfate;2-octylphenol;sulfate is sourced from PubChem (CID 159963317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).