tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate

C21H46N4O12 — CID 157473394

IUPACtris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate
SMILESCNC(=O)OC(C)COC.CNC(=O)OCCOC.CNC(=O)OCCOC.CNC(=O)OCCOC
InChIInChI=1S/C6H13NO3.3C5H11NO3/c1-5(4-9-3)10-6(8)7-2;3*1-6-5(7)9-4-3-8-2/h5H,4H2,1-3H3,(H,7,8);3*3-4H2,1-2H3,(H,6,7)
InChIKeyBVHNUGIVTKYAQM-UHFFFAOYSA-N
MW546.62 g/mol
LogP0.34
Rot. Bonds12

About tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate

tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate (PubChem CID 157473394) has the molecular formula C21H46N4O12 and a molecular weight of 546.62 g/mol. Its IUPAC name is tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate.

Molecular Properties

Compound Nametris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate
PubChem CID157473394
Molecular FormulaC21H46N4O12
Molecular Weight546.62 g/mol
Exact Mass546.31
IUPAC Nametris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate
SMILESCNC(=O)OC(C)COC.CNC(=O)OCCOC.CNC(=O)OCCOC.CNC(=O)OCCOC
InChIInChI=1S/C6H13NO3.3C5H11NO3/c1-5(4-9-3)10-6(8)7-2;3*1-6-5(7)9-4-3-8-2/h5H,4H2,1-3H3,(H,7,8);3*3-4H2,1-2H3,(H,6,7)
InChIKeyBVHNUGIVTKYAQM-UHFFFAOYSA-N
XLogP0.34
TPSA190.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate?
The IUPAC name of tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate (CID 157473394) is tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate.
What is the SMILES notation for tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate?
The canonical SMILES for tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate is CNC(=O)OC(C)COC.CNC(=O)OCCOC.CNC(=O)OCCOC.CNC(=O)OCCOC.
What is the InChIKey of tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate?
The InChIKey is BVHNUGIVTKYAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3.3C5H11NO3/c1-5(4-9-3)10-6(8)7-2;3*1-6-5(7)9-4-3-8-2/h5H,4H2,1-3H3,(H,7,8);3*3-4H2,1-2H3,(H,6,7).
What are the key properties of tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate?
tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate has a molecular weight of 546.62 g/mol, XLogP of 0.34, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methoxyethyl N-methylcarbamate);1-methoxypropan-2-yl N-methylcarbamate is sourced from PubChem (CID 157473394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).