azane;2-(2,2-dimethyltritriacontyl)oxirane

C37H77NO — CID 174889957

IUPACazane;2-(2,2-dimethyltritriacontyl)oxirane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)(C)CC1CO1.N
InChIInChI=1S/C37H74O.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(2,3)34-36-35-38-36;/h36H,4-35H2,1-3H3;1H3
InChIKeyVJRXCUCWDFBNHO-UHFFFAOYSA-N
MW552.03 g/mol
LogP13.69
Rot. Bonds32

About azane;2-(2,2-dimethyltritriacontyl)oxirane

azane;2-(2,2-dimethyltritriacontyl)oxirane (PubChem CID 174889957) has the molecular formula C37H77NO and a molecular weight of 552.03 g/mol. Its IUPAC name is azane;2-(2,2-dimethyltritriacontyl)oxirane.

Molecular Properties

Compound Nameazane;2-(2,2-dimethyltritriacontyl)oxirane
PubChem CID174889957
Molecular FormulaC37H77NO
Molecular Weight552.03 g/mol
Exact Mass551.60
IUPAC Nameazane;2-(2,2-dimethyltritriacontyl)oxirane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)(C)CC1CO1.N
InChIInChI=1S/C37H74O.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(2,3)34-36-35-38-36;/h36H,4-35H2,1-3H3;1H3
InChIKeyVJRXCUCWDFBNHO-UHFFFAOYSA-N
XLogP13.69
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dipentylheptyl)oxirane
CID 142689827
16,16,21,21-tetramethylhexatriacontane
CID 174880889
2-(3-methylnonan-3-yloxymethyl)oxirane
CID 154930049
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
3,3-dimethylpentadecane
CID 86034940
3,3-dimethyldodecane
CID 15930786

Frequently Asked Questions

What is the IUPAC name of azane;2-(2,2-dimethyltritriacontyl)oxirane?
The IUPAC name of azane;2-(2,2-dimethyltritriacontyl)oxirane (CID 174889957) is azane;2-(2,2-dimethyltritriacontyl)oxirane.
What is the SMILES notation for azane;2-(2,2-dimethyltritriacontyl)oxirane?
The canonical SMILES for azane;2-(2,2-dimethyltritriacontyl)oxirane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)(C)CC1CO1.N.
What is the InChIKey of azane;2-(2,2-dimethyltritriacontyl)oxirane?
The InChIKey is VJRXCUCWDFBNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37(2,3)34-36-35-38-36;/h36H,4-35H2,1-3H3;1H3.
What are the key properties of azane;2-(2,2-dimethyltritriacontyl)oxirane?
azane;2-(2,2-dimethyltritriacontyl)oxirane has a molecular weight of 552.03 g/mol, XLogP of 13.69, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(2,2-dimethyltritriacontyl)oxirane is sourced from PubChem (CID 174889957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).