heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)

C51H114N12O2 — CID 157459850

IUPACheptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)
SMILESCN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCCC1.CN1CCCC1.CN1CCCC1.CN1CCCO1.CN1CCOC1
InChIInChI=1S/3C5H11N.2C4H9NO.7C4H9N/c3*1-6-4-2-3-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5;7*1-5-3-2-4-5/h3*2-5H2,1H3;2*2-4H2,1H3;7*2-4H2,1H3
InChIKeyBTUDRVZRKAARND-UHFFFAOYSA-N
MW927.55 g/mol
LogP4.55
Rot. Bonds

About heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)

heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine) (PubChem CID 157459850) has the molecular formula C51H114N12O2 and a molecular weight of 927.55 g/mol. Its IUPAC name is heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine).

Molecular Properties

Compound Nameheptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)
PubChem CID157459850
Molecular FormulaC51H114N12O2
Molecular Weight927.55 g/mol
Exact Mass926.92
IUPAC Nameheptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)
SMILESCN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCCC1.CN1CCCC1.CN1CCCC1.CN1CCCO1.CN1CCOC1
InChIInChI=1S/3C5H11N.2C4H9NO.7C4H9N/c3*1-6-4-2-3-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5;7*1-5-3-2-4-5/h3*2-5H2,1H3;2*2-4H2,1H3;7*2-4H2,1H3
InChIKeyBTUDRVZRKAARND-UHFFFAOYSA-N
XLogP4.55
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)?
The IUPAC name of heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine) (CID 157459850) is heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine).
What is the SMILES notation for heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)?
The canonical SMILES for heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine) is CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCC1.CN1CCCC1.CN1CCCC1.CN1CCCC1.CN1CCCO1.CN1CCOC1.
What is the InChIKey of heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)?
The InChIKey is BTUDRVZRKAARND-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H11N.2C4H9NO.7C4H9N/c3*1-6-4-2-3-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5;7*1-5-3-2-4-5/h3*2-5H2,1H3;2*2-4H2,1H3;7*2-4H2,1H3.
What are the key properties of heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)?
heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine) has a molecular weight of 927.55 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine) is sourced from PubChem (CID 157459850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).