sodium;hexadecane-4,7-disulfonic acid;hydride

C16H35NaO6S2 — CID 174804373

IUPACsodium;hexadecane-4,7-disulfonic acid;hydride
SMILESCCCCCCCCCC(CCC(CCC)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C16H34O6S2.Na.H/c1-3-5-6-7-8-9-10-12-16(24(20,21)22)14-13-15(11-4-2)23(17,18)19;;/h15-16H,3-14H2,1-2H3,(H,17,18,19)(H,20,21,22);;/q;+1;-1
InChIKeyVEWDIKKFGHXLKH-UHFFFAOYSA-N
MW410.57 g/mol
LogP1.34
Rot. Bonds15

About sodium;hexadecane-4,7-disulfonic acid;hydride

sodium;hexadecane-4,7-disulfonic acid;hydride (PubChem CID 174804373) has the molecular formula C16H35NaO6S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is sodium;hexadecane-4,7-disulfonic acid;hydride.

Molecular Properties

Compound Namesodium;hexadecane-4,7-disulfonic acid;hydride
PubChem CID174804373
Molecular FormulaC16H35NaO6S2
Molecular Weight410.57 g/mol
Exact Mass410.18
IUPAC Namesodium;hexadecane-4,7-disulfonic acid;hydride
SMILESCCCCCCCCCC(CCC(CCC)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C16H34O6S2.Na.H/c1-3-5-6-7-8-9-10-12-16(24(20,21)22)14-13-15(11-4-2)23(17,18)19;;/h15-16H,3-14H2,1-2H3,(H,17,18,19)(H,20,21,22);;/q;+1;-1
InChIKeyVEWDIKKFGHXLKH-UHFFFAOYSA-N
XLogP1.34
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 51.34
H-Bond Donors ≤ 52
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

heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
nonane-5-sulfonic acid
CID 22325204
1-aminopentadecane-2-sulfonic acid
CID 19067551
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
1-hydroperoxyheptadecane-8-sulfonic acid
CID 126707849
1-(dibutylamino)heptane-4-sulfonic acid
CID 141360225
hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane
CID 87946093

Frequently Asked Questions

What is the IUPAC name of sodium;hexadecane-4,7-disulfonic acid;hydride?
The IUPAC name of sodium;hexadecane-4,7-disulfonic acid;hydride (CID 174804373) is sodium;hexadecane-4,7-disulfonic acid;hydride.
What is the SMILES notation for sodium;hexadecane-4,7-disulfonic acid;hydride?
The canonical SMILES for sodium;hexadecane-4,7-disulfonic acid;hydride is CCCCCCCCCC(CCC(CCC)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hexadecane-4,7-disulfonic acid;hydride?
The InChIKey is VEWDIKKFGHXLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O6S2.Na.H/c1-3-5-6-7-8-9-10-12-16(24(20,21)22)14-13-15(11-4-2)23(17,18)19;;/h15-16H,3-14H2,1-2H3,(H,17,18,19)(H,20,21,22);;/q;+1;-1.
What are the key properties of sodium;hexadecane-4,7-disulfonic acid;hydride?
sodium;hexadecane-4,7-disulfonic acid;hydride has a molecular weight of 410.57 g/mol, XLogP of 1.34, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hexadecane-4,7-disulfonic acid;hydride is sourced from PubChem (CID 174804373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).