2,5-dibutoxy-4-morpholin-4-ylaniline sulfate

C18H30N2O7S-2 — CID 6366686

IUPAC2,5-dibutoxy-4-morpholin-4-ylaniline sulfate
SMILESCCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N.O=S(=O)([O-])[O-]
InChIInChI=1S/C18H30N2O3.H2O4S/c1-3-5-9-22-17-14-16(20-7-11-21-12-8-20)18(13-15(17)19)23-10-6-4-2;1-5(2,3)4/h13-14H,3-12,19H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyONLYZWBOMYPZPY-UHFFFAOYSA-L
MW418.51 g/mol
LogP2.13
Rot. Bonds9

About 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate

2,5-dibutoxy-4-morpholin-4-ylaniline sulfate (PubChem CID 6366686) has the molecular formula C18H30N2O7S-2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate.

Molecular Properties

Compound Name2,5-dibutoxy-4-morpholin-4-ylaniline sulfate
PubChem CID6366686
Molecular FormulaC18H30N2O7S-2
Molecular Weight418.51 g/mol
Exact Mass418.18
IUPAC Name2,5-dibutoxy-4-morpholin-4-ylaniline sulfate
SMILESCCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N.O=S(=O)([O-])[O-]
InChIInChI=1S/C18H30N2O3.H2O4S/c1-3-5-9-22-17-14-16(20-7-11-21-12-8-20)18(13-15(17)19)23-10-6-4-2;1-5(2,3)4/h13-14H,3-12,19H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyONLYZWBOMYPZPY-UHFFFAOYSA-L
XLogP2.13
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate?
The IUPAC name of 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate (CID 6366686) is 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate.
What is the SMILES notation for 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate?
The canonical SMILES for 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate is CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N.O=S(=O)([O-])[O-].
What is the InChIKey of 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate?
The InChIKey is ONLYZWBOMYPZPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30N2O3.H2O4S/c1-3-5-9-22-17-14-16(20-7-11-21-12-8-20)18(13-15(17)19)23-10-6-4-2;1-5(2,3)4/h13-14H,3-12,19H2,1-2H3;(H2,1,2,3,4)/p-2.
What are the key properties of 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate?
2,5-dibutoxy-4-morpholin-4-ylaniline sulfate has a molecular weight of 418.51 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutoxy-4-morpholin-4-ylaniline sulfate is sourced from PubChem (CID 6366686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).