aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane

C32H80N2OS — CID 161474620

IUPACaziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane
SMILESC.C.C.C1CN1.C1CO1.C1CS1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CC1
InChIInChI=1S/4C5H12.C3H7N.C2H5N.C2H4O.C2H4S.3CH4/c4*1-5(2,3)4;1-4-2-3-4;3*1-2-3-1;;;/h4*1-4H3;2-3H2,1H3;3H,1-2H2;2*1-2H2;3*1H4
InChIKeyWDNWSRMLQMVINL-UHFFFAOYSA-N
MW541.07 g/mol
LogP10.39
Rot. Bonds

About aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane

aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane (PubChem CID 161474620) has the molecular formula C32H80N2OS and a molecular weight of 541.07 g/mol. Its IUPAC name is aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane.

Molecular Properties

Compound Nameaziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane
PubChem CID161474620
Molecular FormulaC32H80N2OS
Molecular Weight541.07 g/mol
Exact Mass540.60
IUPAC Nameaziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane
SMILESC.C.C.C1CN1.C1CO1.C1CS1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CC1
InChIInChI=1S/4C5H12.C3H7N.C2H5N.C2H4O.C2H4S.3CH4/c4*1-5(2,3)4;1-4-2-3-4;3*1-2-3-1;;;/h4*1-4H3;2-3H2,1H3;3H,1-2H2;2*1-2H2;3*1H4
InChIKeyWDNWSRMLQMVINL-UHFFFAOYSA-N
XLogP10.39
TPSA37.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

aziridine;oxirane;thiirane
CID 157489289
1,4-dimethylpiperazine;morpholine
CID 157159572
ethane;4-methylmorpholine;1-methylpiperazine
CID 143410242
1,4-dimethylpiperazine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylthiomorpholine
CID 159858771
ethane;methane;1-methylpiperazine
CID 142051303
5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane
CID 20610192
1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine
CID 157410523
aziridine;oxirane
CID 131637743
1,4,7,10,13-pentaoxa-16-azacyclooctadecane;1,4,7,10,13-pentaoxacyclopentadecane;1,4,7,10,13-pentaoxa-16-thiacyclooctadecane;1,4,7,10-tetraoxa-13-azacyclopentadecane;1,4,7,10-tetraoxa-13,16-dithiacyclooctadecane;1,4,7,13-tetraoxa-10,16-dithiacyclooctadecane;1,4,7,10-tetraoxa-13-thiacyclopentadecane;1,4,7-trioxa-10,13-dithiacyclopentadecane;1,4,10-trioxa-7,13-dithiacyclopentadecane;1,4,7-trioxonane
CID 158126715
2,3-dimethylbutane-2,3-diamine;4-methylmorpholine
CID 175487016
1-methylpiperazine;hydrate
CID 23128681
19-methyl-1,4,7,10,13,16-hexaoxa-19-azacyclohenicosane
CID 6612303

Frequently Asked Questions

What is the IUPAC name of aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane?
The IUPAC name of aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane (CID 161474620) is aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane.
What is the SMILES notation for aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane?
The canonical SMILES for aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane is C.C.C.C1CN1.C1CO1.C1CS1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CN1CC1.
What is the InChIKey of aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane?
The InChIKey is WDNWSRMLQMVINL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H12.C3H7N.C2H5N.C2H4O.C2H4S.3CH4/c4*1-5(2,3)4;1-4-2-3-4;3*1-2-3-1;;;/h4*1-4H3;2-3H2,1H3;3H,1-2H2;2*1-2H2;3*1H4.
What are the key properties of aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane?
aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane has a molecular weight of 541.07 g/mol, XLogP of 10.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine;tetrakis(2,2-dimethylpropane);methane;1-methylaziridine;oxirane;thiirane is sourced from PubChem (CID 161474620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).