butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium

C18H39N2O+ — CID 91040759

IUPACbutyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium
SMILESCCCC[N+](C)(C)CCCNC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C18H38N2O/c1-9-10-13-20(7,8)14-11-12-19-16(21)18(5,6)15-17(2,3)4/h9-15H2,1-8H3/p+1
InChIKeyVOBYNQXOQXPZEM-UHFFFAOYSA-O
MW299.52 g/mol
LogP3.83
Rot. Bonds9

About butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium

butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium (PubChem CID 91040759) has the molecular formula C18H39N2O+ and a molecular weight of 299.52 g/mol. Its IUPAC name is butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium.

Molecular Properties

Compound Namebutyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium
PubChem CID91040759
Molecular FormulaC18H39N2O+
Molecular Weight299.52 g/mol
Exact Mass299.31
IUPAC Namebutyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium
SMILESCCCC[N+](C)(C)CCCNC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C18H38N2O/c1-9-10-13-20(7,8)14-11-12-19-16(21)18(5,6)15-17(2,3)4/h9-15H2,1-8H3/p+1
InChIKeyVOBYNQXOQXPZEM-UHFFFAOYSA-O
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Valeramide, N-(3-(diethylamino)propyl)-2-propyl-
CID 200810
Valeramide, N-(3-(dimethylamino)propyl)-2-propyl-
CID 201023
Valeramide, N-(3-(dibutylamino)propyl)-2-propyl-
CID 211199
1-(aminomethyl)-N-ethylcyclobutane-1-carboxamide
CID 80587173
N-(2-ethylhexyl)-3,5,5-trimethylhexanamide
CID 154734376
N-[6-(3,3-dimethylbutanoylamino)hexyl]-3,3-dimethylbutanamide
CID 4454112
N-[3-(dimethylamino)propyl]pentanamide
CID 4395500
N-Ethyl-2,2,4-trimethylvaleramide
CID 101047
2-ethyl-N-[3-(2-ethylhexanoylamino)-2,2-dimethylpropyl]hexanamide
CID 2931594
2,2-dimethyl-N-pentylbutanamide
CID 4629531
2-propyl-N-[3-(2-propylpentanoylamino)propyl]pentanamide
CID 10245847
[2,2-Dimethyl-3-(tetradecanoylamino)propyl]-trimethylazanium
CID 72196950

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium?
The IUPAC name of butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium (CID 91040759) is butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium.
What is the SMILES notation for butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium?
The canonical SMILES for butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium is CCCC[N+](C)(C)CCCNC(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium?
The InChIKey is VOBYNQXOQXPZEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H38N2O/c1-9-10-13-20(7,8)14-11-12-19-16(21)18(5,6)15-17(2,3)4/h9-15H2,1-8H3/p+1.
What are the key properties of butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium?
butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium has a molecular weight of 299.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-[3-(2,2,4,4-tetramethylpentanoylamino)propyl]azanium is sourced from PubChem (CID 91040759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).