disodium;bis(2-methylhexan-1-ol);sulfate

C14H32Na2O6S — CID 173330548

IUPACdisodium;bis(2-methylhexan-1-ol);sulfate
SMILESCCCCC(C)CO.CCCCC(C)CO.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/2C7H16O.2Na.H2O4S/c2*1-3-4-5-7(2)6-8;;;1-5(2,3)4/h2*7-8H,3-6H2,1-2H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyGMAXNSSHKLFDDF-UHFFFAOYSA-L
MW374.45 g/mol
LogP-3.72
Rot. Bonds8

About disodium;bis(2-methylhexan-1-ol);sulfate

disodium;bis(2-methylhexan-1-ol);sulfate (PubChem CID 173330548) has the molecular formula C14H32Na2O6S and a molecular weight of 374.45 g/mol. Its IUPAC name is disodium;bis(2-methylhexan-1-ol);sulfate.

Molecular Properties

Compound Namedisodium;bis(2-methylhexan-1-ol);sulfate
PubChem CID173330548
Molecular FormulaC14H32Na2O6S
Molecular Weight374.45 g/mol
Exact Mass374.17
IUPAC Namedisodium;bis(2-methylhexan-1-ol);sulfate
SMILESCCCCC(C)CO.CCCCC(C)CO.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/2C7H16O.2Na.H2O4S/c2*1-3-4-5-7(2)6-8;;;1-5(2,3)4/h2*7-8H,3-6H2,1-2H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeyGMAXNSSHKLFDDF-UHFFFAOYSA-L
XLogP-3.72
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 5-3.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethylundecan-1-ol sulfate
CID 18328618
2,6-dimethylundecan-1-ol sulfate
CID 18328665
2-methylhexan-1-ol
CID 159157237
disodium;2-methylpropane-1,3-diol;sulfate
CID 158006830
methanesulfonic acid;2-methylheptan-1-ol
CID 175345727
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016
5-methyltridecan-1-ol sulfate
CID 18328634
10-methylpentadecan-1-ol sulfate
CID 22027470
2,6-dimethyldodecan-1-ol;sulfuric acid
CID 87950586
3-methylhexadecan-1-ol sulfate
CID 22027407
5-methylpentadecan-1-ol sulfate
CID 22027428
6-methyltridecan-1-ol sulfate
CID 18328646

Frequently Asked Questions

What is the IUPAC name of disodium;bis(2-methylhexan-1-ol);sulfate?
The IUPAC name of disodium;bis(2-methylhexan-1-ol);sulfate (CID 173330548) is disodium;bis(2-methylhexan-1-ol);sulfate.
What is the SMILES notation for disodium;bis(2-methylhexan-1-ol);sulfate?
The canonical SMILES for disodium;bis(2-methylhexan-1-ol);sulfate is CCCCC(C)CO.CCCCC(C)CO.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;bis(2-methylhexan-1-ol);sulfate?
The InChIKey is GMAXNSSHKLFDDF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H16O.2Na.H2O4S/c2*1-3-4-5-7(2)6-8;;;1-5(2,3)4/h2*7-8H,3-6H2,1-2H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of disodium;bis(2-methylhexan-1-ol);sulfate?
disodium;bis(2-methylhexan-1-ol);sulfate has a molecular weight of 374.45 g/mol, XLogP of -3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(2-methylhexan-1-ol);sulfate is sourced from PubChem (CID 173330548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).