10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite

C15H26NO8S2-3 — CID 21146196

IUPAC10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite
SMILESO=S(=O)([O-])[O-].O=S([O-])[O-].OCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C15H26NO.H2O4S.H2O3S/c17-15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16;1-5(2,3)4;1-4(2)3/h7,9-10,13-14,17H,1-6,8,11-12,15H2;(H2,1,2,3,4);(H2,1,2,3)/q+1;;/p-4
InChIKeyAWXRPZBIBCIVHN-UHFFFAOYSA-J
MW412.51 g/mol
LogP0.75
Rot. Bonds10

About 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite

10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite (PubChem CID 21146196) has the molecular formula C15H26NO8S2-3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite.

Molecular Properties

Compound Name10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite
PubChem CID21146196
Molecular FormulaC15H26NO8S2-3
Molecular Weight412.51 g/mol
Exact Mass412.11
IUPAC Name10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite
SMILESO=S(=O)([O-])[O-].O=S([O-])[O-].OCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C15H26NO.H2O4S.H2O3S/c17-15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16;1-5(2,3)4;1-4(2)3/h7,9-10,13-14,17H,1-6,8,11-12,15H2;(H2,1,2,3,4);(H2,1,2,3)/q+1;;/p-4
InChIKeyAWXRPZBIBCIVHN-UHFFFAOYSA-J
XLogP0.75
TPSA167.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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CID 126957010
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
7-pyridin-1-ium-1-ylheptanoate
CID 172697188
8-pyridin-1-ium-1-yloctanoate
CID 10489175
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
CID 87060052
1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate
CID 45047883
butane-1,4-diol;1-hexadecylpyridin-1-ium;propane-1,2-diol;chloride
CID 158892635
1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate
CID 139061762
1-hexadecylpyridin-1-ium;nitric acid
CID 174949027
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802

Frequently Asked Questions

What is the IUPAC name of 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite?
The IUPAC name of 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite (CID 21146196) is 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite.
What is the SMILES notation for 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite?
The canonical SMILES for 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite is O=S(=O)([O-])[O-].O=S([O-])[O-].OCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite?
The InChIKey is AWXRPZBIBCIVHN-UHFFFAOYSA-J. The full InChI is InChI=1S/C15H26NO.H2O4S.H2O3S/c17-15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16;1-5(2,3)4;1-4(2)3/h7,9-10,13-14,17H,1-6,8,11-12,15H2;(H2,1,2,3,4);(H2,1,2,3)/q+1;;/p-4.
What are the key properties of 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite?
10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite has a molecular weight of 412.51 g/mol, XLogP of 0.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite is sourced from PubChem (CID 21146196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).