[(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate

C7H15ClN2O5 — CID 10988473

IUPAC[(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate
SMILESC[N+](C)(C)C[C@@H](O)CC#N.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C7H15N2O.ClHO4/c1-9(2,3)6-7(10)4-5-8;2-1(3,4)5/h7,10H,4,6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t7-;/m0./s1
InChIKeyAERNMUZNSJCIMK-FJXQXJEOSA-M
MW242.66 g/mol
LogP-4.79
Rot. Bonds3

About [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate

[(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate (PubChem CID 10988473) has the molecular formula C7H15ClN2O5 and a molecular weight of 242.66 g/mol. Its IUPAC name is [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate.

Molecular Properties

Compound Name[(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate
PubChem CID10988473
Molecular FormulaC7H15ClN2O5
Molecular Weight242.66 g/mol
Exact Mass242.07
IUPAC Name[(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate
SMILESC[N+](C)(C)C[C@@H](O)CC#N.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C7H15N2O.ClHO4/c1-9(2,3)6-7(10)4-5-8;2-1(3,4)5/h7,10H,4,6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t7-;/m0./s1
InChIKeyAERNMUZNSJCIMK-FJXQXJEOSA-M
XLogP-4.79
TPSA136.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 5-4.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-cyano-2-hydroxypropyl]-trimethylazanium;tetraphenylboranuide
CID 139051927
3-hydroxypentanedi(15N)nitrile
CID 25240589
2-hydroxypropyl(trimethyl)azanium;perchloric acid
CID 87344465
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381
1-hydroxy-2-(trimethylazaniumyl)ethanolate
CID 57464204
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
3,4-dihydroxyhexanenitrile
CID 175092381
bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
CID 173377336
(3R)-3-hydroxy-6-trimethylsilylhex-5-ynenitrile
CID 76764362
(3R)-3-hydroxynonanenitrile
CID 11298091
(3-bromo-2-hydroxypropyl)-trimethylazanium bromide
CID 15617985
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium
CID 89337640

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate?
The IUPAC name of [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate (CID 10988473) is [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate.
What is the SMILES notation for [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate?
The canonical SMILES for [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate is C[N+](C)(C)C[C@@H](O)CC#N.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate?
The InChIKey is AERNMUZNSJCIMK-FJXQXJEOSA-M. The full InChI is InChI=1S/C7H15N2O.ClHO4/c1-9(2,3)6-7(10)4-5-8;2-1(3,4)5/h7,10H,4,6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t7-;/m0./s1.
What are the key properties of [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate?
[(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate has a molecular weight of 242.66 g/mol, XLogP of -4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyano-2-hydroxypropyl]-trimethylazanium perchlorate is sourced from PubChem (CID 10988473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).