azane;dodecoxybenzene;oxirane;sulfuric acid

C20H42N2O6S — CID 174520551

IUPACazane;dodecoxybenzene;oxirane;sulfuric acid
SMILESC1CO1.CCCCCCCCCCCCOc1ccccc1.N.N.O=S(=O)(O)O
InChIInChI=1S/C18H30O.C2H4O.2H3N.H2O4S/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18;1-2-3-1;;;1-5(2,3)4/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;2*1H3;(H2,1,2,3,4)
InChIKeySPHNUDNXPSKXQJ-UHFFFAOYSA-N
MW438.63 g/mol
LogP5.67
Rot. Bonds12

About azane;dodecoxybenzene;oxirane;sulfuric acid

azane;dodecoxybenzene;oxirane;sulfuric acid (PubChem CID 174520551) has the molecular formula C20H42N2O6S and a molecular weight of 438.63 g/mol. Its IUPAC name is azane;dodecoxybenzene;oxirane;sulfuric acid.

Molecular Properties

Compound Nameazane;dodecoxybenzene;oxirane;sulfuric acid
PubChem CID174520551
Molecular FormulaC20H42N2O6S
Molecular Weight438.63 g/mol
Exact Mass438.28
IUPAC Nameazane;dodecoxybenzene;oxirane;sulfuric acid
SMILESC1CO1.CCCCCCCCCCCCOc1ccccc1.N.N.O=S(=O)(O)O
InChIInChI=1S/C18H30O.C2H4O.2H3N.H2O4S/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18;1-2-3-1;;;1-5(2,3)4/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;2*1H3;(H2,1,2,3,4)
InChIKeySPHNUDNXPSKXQJ-UHFFFAOYSA-N
XLogP5.67
TPSA166.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

azane;pentoxybenzene;sulfuric acid
CID 173020031
disodium;nonoxybenzene;oxirane;sulfate
CID 174533942
pentoxybenzene;undecane
CID 174778179
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
dodecyl benzenesulfonate;oxirane
CID 160525066
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
CID 163663729
calcium;dodecyl benzenesulfonate;hydride;oxirane
CID 173359133
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid
CID 150870435
2-dodecoxyethoxybenzene
CID 67831231

Frequently Asked Questions

What is the IUPAC name of azane;dodecoxybenzene;oxirane;sulfuric acid?
The IUPAC name of azane;dodecoxybenzene;oxirane;sulfuric acid (CID 174520551) is azane;dodecoxybenzene;oxirane;sulfuric acid.
What is the SMILES notation for azane;dodecoxybenzene;oxirane;sulfuric acid?
The canonical SMILES for azane;dodecoxybenzene;oxirane;sulfuric acid is C1CO1.CCCCCCCCCCCCOc1ccccc1.N.N.O=S(=O)(O)O.
What is the InChIKey of azane;dodecoxybenzene;oxirane;sulfuric acid?
The InChIKey is SPHNUDNXPSKXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.C2H4O.2H3N.H2O4S/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18;1-2-3-1;;;1-5(2,3)4/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;2*1H3;(H2,1,2,3,4).
What are the key properties of azane;dodecoxybenzene;oxirane;sulfuric acid?
azane;dodecoxybenzene;oxirane;sulfuric acid has a molecular weight of 438.63 g/mol, XLogP of 5.67, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;dodecoxybenzene;oxirane;sulfuric acid is sourced from PubChem (CID 174520551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).