[(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium

C22H41N2O+ — CID 7303766

IUPAC[(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium
SMILESCCCCN1C(=O)C(C)=C(C)[C@@H]1[NH2+]C1CCCCCCCCCCC1
InChIInChI=1S/C22H40N2O/c1-4-5-17-24-21(18(2)19(3)22(24)25)23-20-15-13-11-9-7-6-8-10-12-14-16-20/h20-21,23H,4-17H2,1-3H3/p+1/t21-/m1/s1
InChIKeyTUSOERHIONEPSB-OAQYLSRUSA-O
MW349.58 g/mol
LogP4.53
Rot. Bonds5

About [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium

[(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium (PubChem CID 7303766) has the molecular formula C22H41N2O+ and a molecular weight of 349.58 g/mol. Its IUPAC name is [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium.

Molecular Properties

Compound Name[(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium
PubChem CID7303766
Molecular FormulaC22H41N2O+
Molecular Weight349.58 g/mol
Exact Mass349.32
IUPAC Name[(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium
SMILESCCCCN1C(=O)C(C)=C(C)[C@@H]1[NH2+]C1CCCCCCCCCCC1
InChIInChI=1S/C22H40N2O/c1-4-5-17-24-21(18(2)19(3)22(24)25)23-20-15-13-11-9-7-6-8-10-12-14-16-20/h20-21,23H,4-17H2,1-3H3/p+1/t21-/m1/s1
InChIKeyTUSOERHIONEPSB-OAQYLSRUSA-O
XLogP4.53
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-2-[(2,3-dimethylcyclohexyl)amino]-3,4-dimethyl-2H-pyrrol-5-one;hydrochloride
CID 163328920
1-butyl-6-cyclohexyl-3-propan-2-ylpiperazine-2,5-dione
CID 64874575
(2R)-2-hydroxy-3,4-dimethyl-1-propyl-2H-pyrrol-5-one
CID 7357026
(2S)-2-hydroxy-3,4-dimethyl-1-propyl-2H-pyrrol-5-one
CID 7357027
3-butyl-4-hydroxy-1,3-diazaspiro[4.6]undecan-2-one
CID 13436733
1-butyl-5-(1-butyl-4-ethyl-5-oxopyrrolidin-2-yl)-3-ethylpyrrolidin-2-one
CID 15563606
2-methoxy-3,4-dimethyl-1-propyl-2H-pyrrol-5-one
CID 25246653
(2R)-2-[(2R)-heptan-2-yl]cycloheptan-1-one
CID 134987764
2-nonylcyclododecan-1-one
CID 14296722
5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 118596999
1-butyl-5-tert-butylpyrrolidin-2-one
CID 139951377
(3R,5R)-1-butyl-5-methyl-3-propylpyrrolidin-2-one
CID 131848123

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium?
The IUPAC name of [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium (CID 7303766) is [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium.
What is the SMILES notation for [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium?
The canonical SMILES for [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium is CCCCN1C(=O)C(C)=C(C)[C@@H]1[NH2+]C1CCCCCCCCCCC1.
What is the InChIKey of [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium?
The InChIKey is TUSOERHIONEPSB-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H40N2O/c1-4-5-17-24-21(18(2)19(3)22(24)25)23-20-15-13-11-9-7-6-8-10-12-14-16-20/h20-21,23H,4-17H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium?
[(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium has a molecular weight of 349.58 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-butyl-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]-cyclododecylazanium is sourced from PubChem (CID 7303766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).