methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine

C33H77N5O — CID 161047976

IUPACmethane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine
SMILESC.C.C.CN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCOC1
InChIInChI=1S/2C7H15N.C6H13N.C5H11NO.C5H11N.3CH4/c2*1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-6;;;/h2*2-7H2,1H3;2-6H2,1H3;2-5H2,1H3;2-5H2,1H3;3*1H4
InChIKeyUBTFGCVNNAOWIA-UHFFFAOYSA-N
MW560.01 g/mol
LogP7.00
Rot. Bonds

About methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine

methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine (PubChem CID 161047976) has the molecular formula C33H77N5O and a molecular weight of 560.01 g/mol. Its IUPAC name is methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine.

Molecular Properties

Compound Namemethane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine
PubChem CID161047976
Molecular FormulaC33H77N5O
Molecular Weight560.01 g/mol
Exact Mass559.61
IUPAC Namemethane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine
SMILESC.C.C.CN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCOC1
InChIInChI=1S/2C7H15N.C6H13N.C5H11NO.C5H11N.3CH4/c2*1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-6;;;/h2*2-7H2,1H3;2-6H2,1H3;2-5H2,1H3;2-5H2,1H3;3*1H4
InChIKeyUBTFGCVNNAOWIA-UHFFFAOYSA-N
XLogP7.00
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.01
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-oxa-5-azacycloundecane
CID 123548674
6-methyl-1-oxa-6-azacycloundecane
CID 123668114
heptakis(1-methylazetidine);2-methyl-1,2-oxazolidine;3-methyl-1,3-oxazolidine;tris(1-methylpyrrolidine)
CID 157459850
methane;1-methylazetidine;4-methylmorpholine;3-methyl-1,3-oxazolidine;1-methylpiperidine;1-methylpyrrole;1-methylpyrrolidine
CID 158354923
methane;1-methylpiperidine;bis(1-methylpyrrolidine)
CID 158442091
methane;tris(1-methylpiperidine)
CID 162076357
1-methylpiperidine;tris(2-methylpropane);1-methylpyrrolidine;oxane
CID 160567217
1-methylpiperidine
CID 160757527
1-methylpiperidine
CID 90254979
7-methyl-1,4,7-dioxazecane
CID 59020799
1,3-dioxolane;1-methylpiperidine
CID 90696822
10,21-dimethyl-1,3,6,14,17-pentaoxa-10,21-diazacyclotetracosane
CID 18341079

Frequently Asked Questions

What is the IUPAC name of methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine?
The IUPAC name of methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine (CID 161047976) is methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine.
What is the SMILES notation for methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine?
The canonical SMILES for methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine is C.C.C.CN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCCCC1.CN1CCCOC1.
What is the InChIKey of methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine?
The InChIKey is UBTFGCVNNAOWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15N.C6H13N.C5H11NO.C5H11N.3CH4/c2*1-8-6-4-2-3-5-7-8;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-6;;;/h2*2-7H2,1H3;2-6H2,1H3;2-5H2,1H3;2-5H2,1H3;3*1H4.
What are the key properties of methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine?
methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine has a molecular weight of 560.01 g/mol, XLogP of 7.00, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(1-methylazepane);3-methyl-1,3-oxazinane;1-methylpiperidine;1-methylpyrrolidine is sourced from PubChem (CID 161047976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).