methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate

C14H27N4O5P — CID 170288871

IUPACmethyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
SMILESCNC(=O)CCCCCn1cc(CCCCOP(=O)(O)OC)nn1
InChIInChI=1S/C14H27N4O5P/c1-15-14(19)9-4-3-6-10-18-12-13(16-17-18)8-5-7-11-23-24(20,21)22-2/h12H,3-11H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyJSFWEORZETVCNM-UHFFFAOYSA-N
MW362.37 g/mol
LogP1.67
Rot. Bonds13

About methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate

methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate (PubChem CID 170288871) has the molecular formula C14H27N4O5P and a molecular weight of 362.37 g/mol. Its IUPAC name is methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
PubChem CID170288871
Molecular FormulaC14H27N4O5P
Molecular Weight362.37 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
SMILESCNC(=O)CCCCCn1cc(CCCCOP(=O)(O)OC)nn1
InChIInChI=1S/C14H27N4O5P/c1-15-14(19)9-4-3-6-10-18-12-13(16-17-18)8-5-7-11-23-24(20,21)22-2/h12H,3-11H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyJSFWEORZETVCNM-UHFFFAOYSA-N
XLogP1.67
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate?
The IUPAC name of methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate (CID 170288871) is methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate.
What is the SMILES notation for methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate?
The canonical SMILES for methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate is CNC(=O)CCCCCn1cc(CCCCOP(=O)(O)OC)nn1.
What is the InChIKey of methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate?
The InChIKey is JSFWEORZETVCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N4O5P/c1-15-14(19)9-4-3-6-10-18-12-13(16-17-18)8-5-7-11-23-24(20,21)22-2/h12H,3-11H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate?
methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate has a molecular weight of 362.37 g/mol, XLogP of 1.67, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate is sourced from PubChem (CID 170288871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).