ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium

C12H28N2+2 — CID 134963694

IUPACethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium
SMILESCC[NH2+][C@@H](CC(C)C)C[NH+]1CCCC1
InChIInChI=1S/C12H26N2/c1-4-13-12(9-11(2)3)10-14-7-5-6-8-14/h11-13H,4-10H2,1-3H3/p+2/t12-/m0/s1
InChIKeyOQBZOZZHDIVWGX-LBPRGKRZSA-P
MW200.37 g/mol
LogP-0.34
Rot. Bonds6

About ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium

ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium (PubChem CID 134963694) has the molecular formula C12H28N2+2 and a molecular weight of 200.37 g/mol. Its IUPAC name is ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium.

Molecular Properties

Compound Nameethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium
PubChem CID134963694
Molecular FormulaC12H28N2+2
Molecular Weight200.37 g/mol
Exact Mass200.22
IUPAC Nameethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium
SMILESCC[NH2+][C@@H](CC(C)C)C[NH+]1CCCC1
InChIInChI=1S/C12H26N2/c1-4-13-12(9-11(2)3)10-14-7-5-6-8-14/h11-13H,4-10H2,1-3H3/p+2/t12-/m0/s1
InChIKeyOQBZOZZHDIVWGX-LBPRGKRZSA-P
XLogP-0.34
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

2-Aminomethyl-1-ethylpyrrolidine
CID 117295
1,2-Ethanediamine, N,N'-bis(1,3-dimethylbutyl)-
CID 469907
2-(2,2-Dimethylpyrrolidin-1-yl)ethan-1-amine
CID 45157077
(S)-(-)-2-Aminomethyl-1-ethylpyrrolidine
CID 643457
(2R)-1-Ethyl-2-pyrrolidinemethanamine
CID 854138
1,5-Pentanediamine, 2-methyl-N1,N5-bis(1-methylethyl)-
CID 164123
(S)-N-Ethyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 7141622
2,2,5,5-Tetramethylpyrrolidin-3-amine
CID 44718759
4-Methyl-1-(propan-2-yl)pyrrolidin-3-amine
CID 58030188
2-(2-Methylpyrrolidin-1-yl)ethan-1-amine
CID 15154301
(S)-N1,N1,4-trimethylpentane-1,2-diamine
CID 28599421
2,4-Dimethylpyrrolidine
CID 10887841

Frequently Asked Questions

What is the IUPAC name of ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium?
The IUPAC name of ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium (CID 134963694) is ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium.
What is the SMILES notation for ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium?
The canonical SMILES for ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium is CC[NH2+][C@@H](CC(C)C)C[NH+]1CCCC1.
What is the InChIKey of ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium?
The InChIKey is OQBZOZZHDIVWGX-LBPRGKRZSA-P. The full InChI is InChI=1S/C12H26N2/c1-4-13-12(9-11(2)3)10-14-7-5-6-8-14/h11-13H,4-10H2,1-3H3/p+2/t12-/m0/s1.
What are the key properties of ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium?
ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium has a molecular weight of 200.37 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(2S)-4-methyl-1-pyrrolidin-1-ium-1-ylpentan-2-yl]azanium is sourced from PubChem (CID 134963694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).