N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride

C36H80ClN7O7 — CID 161170441

IUPACN-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride
SMILESCCC(C)C(=O)NCCC[N+](C)(C)C.CCC(C)C(=O)NCCN.CCC(C)C(=O)NCCO.CCC(C)C(=O)NCO.CCC(C)C(N)=O.[Cl-]
InChIInChI=1S/C11H24N2O.C7H16N2O.C7H15NO2.C6H13NO2.C5H11NO.ClH/c1-6-10(2)11(14)12-8-7-9-13(3,4)5;1-3-6(2)7(10)9-5-4-8;1-3-6(2)7(10)8-4-5-9;1-3-5(2)6(9)7-4-8;1-3-4(2)5(6)7;/h10H,6-9H2,1-5H3;6H,3-5,8H2,1-2H3,(H,9,10);6,9H,3-5H2,1-2H3,(H,8,10);5,8H,3-4H2,1-2H3,(H,7,9);4H,3H2,1-2H3,(H2,6,7);1H
InChIKeyWXBIREUVLRGOGZ-UHFFFAOYSA-N
MW758.53 g/mol
LogP-0.89
Rot. Bonds19

About N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride

N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride (PubChem CID 161170441) has the molecular formula C36H80ClN7O7 and a molecular weight of 758.53 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride
PubChem CID161170441
Molecular FormulaC36H80ClN7O7
Molecular Weight758.53 g/mol
Exact Mass757.58
IUPAC NameN-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride
SMILESCCC(C)C(=O)NCCC[N+](C)(C)C.CCC(C)C(=O)NCCN.CCC(C)C(=O)NCCO.CCC(C)C(=O)NCO.CCC(C)C(N)=O.[Cl-]
InChIInChI=1S/C11H24N2O.C7H16N2O.C7H15NO2.C6H13NO2.C5H11NO.ClH/c1-6-10(2)11(14)12-8-7-9-13(3,4)5;1-3-6(2)7(10)9-5-4-8;1-3-6(2)7(10)8-4-5-9;1-3-5(2)6(9)7-4-8;1-3-4(2)5(6)7;/h10H,6-9H2,1-5H3;6H,3-5,8H2,1-2H3,(H,9,10);6,9H,3-5H2,1-2H3,(H,8,10);5,8H,3-4H2,1-2H3,(H,7,9);4H,3H2,1-2H3,(H2,6,7);1H
InChIKeyWXBIREUVLRGOGZ-UHFFFAOYSA-N
XLogP-0.89
TPSA225.97 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.53
LogP ≤ 5-0.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride with MolForge

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Related Compounds

N-[3-[3-[3-aminopropyl(ethyl)amino]propyl-ethylamino]propyl]-2-methylbutanamide;ethane
CID 142817480
3-amino-N-(2-hydroxyethyl)-2-methylpropanamide
CID 54555473
methane;2-methylbutanamide
CID 158835184
N-(3-aminopropyl)-3-hydroxy-2-methylpropanamide
CID 168915503
[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
CID 121423164
3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;octakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-hydroxyethyl 2-methylbutanoate;tetrakis(2-methylbutanamide);nonakis(2-methylbutanoic acid);octahydrochloride
CID 158202453
N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide
CID 59360329
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
CID 145289155
3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium
CID 123944114
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
tris(3,4-diethyl-1,1-dimethylpyrrolidin-1-ium);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;tetrakis(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);tris(2-hydroxyethyl 2-methylbutanoate);methane;bis(2-methylbutanamide);heptakis(2-methylbutanoic acid);tetrachloride
CID 158734136

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride?
The IUPAC name of N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride (CID 161170441) is N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride.
What is the SMILES notation for N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride?
The canonical SMILES for N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride is CCC(C)C(=O)NCCC[N+](C)(C)C.CCC(C)C(=O)NCCN.CCC(C)C(=O)NCCO.CCC(C)C(=O)NCO.CCC(C)C(N)=O.[Cl-].
What is the InChIKey of N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride?
The InChIKey is WXBIREUVLRGOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O.C7H16N2O.C7H15NO2.C6H13NO2.C5H11NO.ClH/c1-6-10(2)11(14)12-8-7-9-13(3,4)5;1-3-6(2)7(10)9-5-4-8;1-3-6(2)7(10)8-4-5-9;1-3-5(2)6(9)7-4-8;1-3-4(2)5(6)7;/h10H,6-9H2,1-5H3;6H,3-5,8H2,1-2H3,(H,9,10);6,9H,3-5H2,1-2H3,(H,8,10);5,8H,3-4H2,1-2H3,(H,7,9);4H,3H2,1-2H3,(H2,6,7);1H.
What are the key properties of N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride?
N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride has a molecular weight of 758.53 g/mol, XLogP of -0.89, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride is sourced from PubChem (CID 161170441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).