azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride

C27H58ClN3O — CID 173171562

IUPACazane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride
SMILESCCC(C)(C)N.CCCCCCCCC=CCCCCCCCCC1CCC(=O)N1.Cl.N
InChIInChI=1S/C22H41NO.C5H13N.ClH.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22(24)23-21;1-4-5(2,3)6;;/h9-10,21H,2-8,11-20H2,1H3,(H,23,24);4,6H2,1-3H3;1H;1H3
InChIKeyOEXYZLQFRZCJGD-UHFFFAOYSA-N
MW476.23 g/mol
LogP8.41
Rot. Bonds17

About azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride

azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride (PubChem CID 173171562) has the molecular formula C27H58ClN3O and a molecular weight of 476.23 g/mol. Its IUPAC name is azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Nameazane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride
PubChem CID173171562
Molecular FormulaC27H58ClN3O
Molecular Weight476.23 g/mol
Exact Mass475.43
IUPAC Nameazane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride
SMILESCCC(C)(C)N.CCCCCCCCC=CCCCCCCCCC1CCC(=O)N1.Cl.N
InChIInChI=1S/C22H41NO.C5H13N.ClH.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22(24)23-21;1-4-5(2,3)6;;/h9-10,21H,2-8,11-20H2,1H3,(H,23,24);4,6H2,1-3H3;1H;1H3
InChIKeyOEXYZLQFRZCJGD-UHFFFAOYSA-N
XLogP8.41
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one
CID 70548159
5-(3,3-dimethylbutyl)pyrrolidin-2-one
CID 163551837
[(E)-pentadec-3-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316270
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316300
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
dodec-4-enyl 5-oxopyrrolidine-2-carboxylate
CID 54310803
(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
CID 56659135
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
azonan-2-one;6-heptylpiperidin-2-one
CID 70430159
5-(2-aminoethyl)pyrrolidin-2-one;dihydrochloride
CID 171329412

Frequently Asked Questions

What is the IUPAC name of azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride?
The IUPAC name of azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride (CID 173171562) is azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride is CCC(C)(C)N.CCCCCCCCC=CCCCCCCCCC1CCC(=O)N1.Cl.N.
What is the InChIKey of azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride?
The InChIKey is OEXYZLQFRZCJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO.C5H13N.ClH.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22(24)23-21;1-4-5(2,3)6;;/h9-10,21H,2-8,11-20H2,1H3,(H,23,24);4,6H2,1-3H3;1H;1H3.
What are the key properties of azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride?
azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride has a molecular weight of 476.23 g/mol, XLogP of 8.41, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 173171562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).