azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane

C28H62N2O7S — CID 173007559

IUPACazane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane
SMILESCCCCCCCCCCCC1(OC2(CCCCCCCCCCC)CCO2)CCO1.N.N.O=S(=O)(O)O
InChIInChI=1S/C28H54O3.2H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-27(23-25-29-27)31-28(24-26-30-28)22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-26H2,1-2H3;2*1H3;(H2,1,2,3,4)
InChIKeyKOOTZQUDXDIHRA-UHFFFAOYSA-N
MW570.88 g/mol
LogP8.75
Rot. Bonds22

About azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane

azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane (PubChem CID 173007559) has the molecular formula C28H62N2O7S and a molecular weight of 570.88 g/mol. Its IUPAC name is azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane.

Molecular Properties

Compound Nameazane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane
PubChem CID173007559
Molecular FormulaC28H62N2O7S
Molecular Weight570.88 g/mol
Exact Mass570.43
IUPAC Nameazane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane
SMILESCCCCCCCCCCCC1(OC2(CCCCCCCCCCC)CCO2)CCO1.N.N.O=S(=O)(O)O
InChIInChI=1S/C28H54O3.2H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-27(23-25-29-27)31-28(24-26-30-28)22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-26H2,1-2H3;2*1H3;(H2,1,2,3,4)
InChIKeyKOOTZQUDXDIHRA-UHFFFAOYSA-N
XLogP8.75
TPSA172.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.88
LogP ≤ 58.75
H-Bond Donors ≤ 54
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

2-heptyl-2-(2-heptyloxan-2-yl)oxyoxane
CID 141006538
sulfuric acid;tridecane
CID 91872702
sodium;sulfuric acid;tetradecane
CID 170922474
sodium;hydride;1-[2-[2-[2-[2-(1-sulfononyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]nonane-1-sulfonic acid
CID 173041794
sodium;hydride;1-[2-[2-[2-[2-(1-sulfoundecyl)oxetan-2-yl]oxetan-2-yl]oxyoxetan-2-yl]oxetan-2-yl]undecane-1-sulfonic acid
CID 173041819
sodium;hydride;sulfuric acid;undecane
CID 172996516
azane;sulfuric acid;1-undecoxyundecane
CID 174702560
2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane
CID 150900393
(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
CID 101039076
2-fluoro-2-pentyloxetane
CID 139385698
5-(2-butyloxetan-2-yl)pentan-1-ol
CID 68634835
magnesium;disodium;dodecane;hydride;sulfuric acid
CID 175302264

Frequently Asked Questions

What is the IUPAC name of azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane?
The IUPAC name of azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane (CID 173007559) is azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane.
What is the SMILES notation for azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane?
The canonical SMILES for azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane is CCCCCCCCCCCC1(OC2(CCCCCCCCCCC)CCO2)CCO1.N.N.O=S(=O)(O)O.
What is the InChIKey of azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane?
The InChIKey is KOOTZQUDXDIHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3.2H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-27(23-25-29-27)31-28(24-26-30-28)22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-26H2,1-2H3;2*1H3;(H2,1,2,3,4).
What are the key properties of azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane?
azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane has a molecular weight of 570.88 g/mol, XLogP of 8.75, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane is sourced from PubChem (CID 173007559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).