azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid

C20H40N2O5S — CID 174744262

IUPACazane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid
SMILESC=C.CCCCCCCCCOC=CCc1ccccc1.N.N.O=S(=O)(O)O
InChIInChI=1S/C18H28O.C2H4.2H3N.H2O4S/c1-2-3-4-5-6-7-11-16-19-17-12-15-18-13-9-8-10-14-18;1-2;;;1-5(2,3)4/h8-10,12-14,17H,2-7,11,15-16H2,1H3;1-2H2;2*1H3;(H2,1,2,3,4)
InChIKeySXWAKKMHMYVURT-UHFFFAOYSA-N
MW420.62 g/mol
LogP5.98
Rot. Bonds11

About azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid

azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid (PubChem CID 174744262) has the molecular formula C20H40N2O5S and a molecular weight of 420.62 g/mol. Its IUPAC name is azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid.

Molecular Properties

Compound Nameazane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid
PubChem CID174744262
Molecular FormulaC20H40N2O5S
Molecular Weight420.62 g/mol
Exact Mass420.27
IUPAC Nameazane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid
SMILESC=C.CCCCCCCCCOC=CCc1ccccc1.N.N.O=S(=O)(O)O
InChIInChI=1S/C18H28O.C2H4.2H3N.H2O4S/c1-2-3-4-5-6-7-11-16-19-17-12-15-18-13-9-8-10-14-18;1-2;;;1-5(2,3)4/h8-10,12-14,17H,2-7,11,15-16H2,1H3;1-2H2;2*1H3;(H2,1,2,3,4)
InChIKeySXWAKKMHMYVURT-UHFFFAOYSA-N
XLogP5.98
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid?
The IUPAC name of azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid (CID 174744262) is azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid.
What is the SMILES notation for azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid?
The canonical SMILES for azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid is C=C.CCCCCCCCCOC=CCc1ccccc1.N.N.O=S(=O)(O)O.
What is the InChIKey of azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid?
The InChIKey is SXWAKKMHMYVURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O.C2H4.2H3N.H2O4S/c1-2-3-4-5-6-7-11-16-19-17-12-15-18-13-9-8-10-14-18;1-2;;;1-5(2,3)4/h8-10,12-14,17H,2-7,11,15-16H2,1H3;1-2H2;2*1H3;(H2,1,2,3,4).
What are the key properties of azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid?
azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid has a molecular weight of 420.62 g/mol, XLogP of 5.98, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethene;3-nonoxyprop-2-enylbenzene;sulfuric acid is sourced from PubChem (CID 174744262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).