[2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane

C21H49N2OS+ — CID 143837795

IUPAC[2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane
SMILESCC.CC.CC[N+](C)(C)CC(C)(C)CNC(=O)C(C)(S)CC(C)(C)C
InChIInChI=1S/C17H36N2OS.2C2H6/c1-10-19(8,9)13-16(5,6)12-18-14(20)17(7,21)11-15(2,3)4;2*1-2/h10-13H2,1-9H3,(H-,18,20,21);2*1-2H3/p+1
InChIKeyNOVVFMVSDYDMRI-UHFFFAOYSA-O
MW377.70 g/mol
LogP5.40
Rot. Bonds7

About [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane

[2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane (PubChem CID 143837795) has the molecular formula C21H49N2OS+ and a molecular weight of 377.70 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane
PubChem CID143837795
Molecular FormulaC21H49N2OS+
Molecular Weight377.70 g/mol
Exact Mass377.36
IUPAC Name[2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane
SMILESCC.CC.CC[N+](C)(C)CC(C)(C)CNC(=O)C(C)(S)CC(C)(C)C
InChIInChI=1S/C17H36N2OS.2C2H6/c1-10-19(8,9)13-16(5,6)12-18-14(20)17(7,21)11-15(2,3)4;2*1-2/h10-13H2,1-9H3,(H-,18,20,21);2*1-2H3/p+1
InChIKeyNOVVFMVSDYDMRI-UHFFFAOYSA-O
XLogP5.40
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.70
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,6,6-trimethyl-4-sulfanylheptan-3-one
CID 167059543
N-(2,2-dimethylpropyl)-2,2-dimethylbutanamide
CID 54381373
N-[3-(2,2-dimethylpropylamino)-2,2-dimethylpropyl]-2,2-dimethylpropanamide
CID 146550774
ethane;ethyl-dimethyl-[4-(2,2,4,4-tetramethylpentanoylamino)phenyl]azanium
CID 143837735
butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium
CID 91040759
2,2,2-tribromo-N-[2,2-dimethyl-3-[(2,2,2-tribromoacetyl)amino]propyl]acetamide
CID 10168574
N-(5-amino-2,2-dimethylpentyl)-2,2-dimethylbutanamide
CID 106140383
ethane;N-ethyl-2,2-dimethylpropanamide
CID 142466715
2-amino-N-(2,2-dimethylbutyl)-2-ethylbutanamide
CID 103461588
N-(5-amino-2,2-dimethylpentyl)-2,2-dimethylpropanamide
CID 106140502
3-amino-N-(2,2-dimethylbutyl)-2,2,3-trimethylbutanamide
CID 103461615
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(ethylamino)-2-methylpropanamide
CID 62832837

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane?
The IUPAC name of [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane (CID 143837795) is [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane.
What is the SMILES notation for [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane?
The canonical SMILES for [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane is CC.CC.CC[N+](C)(C)CC(C)(C)CNC(=O)C(C)(S)CC(C)(C)C.
What is the InChIKey of [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane?
The InChIKey is NOVVFMVSDYDMRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H36N2OS.2C2H6/c1-10-19(8,9)13-16(5,6)12-18-14(20)17(7,21)11-15(2,3)4;2*1-2/h10-13H2,1-9H3,(H-,18,20,21);2*1-2H3/p+1.
What are the key properties of [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane?
[2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane has a molecular weight of 377.70 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane is sourced from PubChem (CID 143837795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).