4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine

C16H29N5O3S — CID 21453445

IUPAC4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine
SMILESCCCCCCOc1nnc([N+]2([O-])CN(C)CC2N2CCOCC2)s1
InChIInChI=1S/C16H29N5O3S/c1-3-4-5-6-9-24-16-18-17-15(25-16)21(22)13-19(2)12-14(21)20-7-10-23-11-8-20/h14H,3-13H2,1-2H3
InChIKeyCXJKHPWKYHLYQF-UHFFFAOYSA-N
MW371.51 g/mol
LogP1.86
Rot. Bonds8

About 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine

4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine (PubChem CID 21453445) has the molecular formula C16H29N5O3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine.

Molecular Properties

Compound Name4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine
PubChem CID21453445
Molecular FormulaC16H29N5O3S
Molecular Weight371.51 g/mol
Exact Mass371.20
IUPAC Name4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine
SMILESCCCCCCOc1nnc([N+]2([O-])CN(C)CC2N2CCOCC2)s1
InChIInChI=1S/C16H29N5O3S/c1-3-4-5-6-9-24-16-18-17-15(25-16)21(22)13-19(2)12-14(21)20-7-10-23-11-8-20/h14H,3-13H2,1-2H3
InChIKeyCXJKHPWKYHLYQF-UHFFFAOYSA-N
XLogP1.86
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine?
The IUPAC name of 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine (CID 21453445) is 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine.
What is the SMILES notation for 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine?
The canonical SMILES for 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine is CCCCCCOc1nnc([N+]2([O-])CN(C)CC2N2CCOCC2)s1.
What is the InChIKey of 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine?
The InChIKey is CXJKHPWKYHLYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3S/c1-3-4-5-6-9-24-16-18-17-15(25-16)21(22)13-19(2)12-14(21)20-7-10-23-11-8-20/h14H,3-13H2,1-2H3.
What are the key properties of 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine?
4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine has a molecular weight of 371.51 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl]morpholine is sourced from PubChem (CID 21453445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).