(hexanoylamino)-methyl-phenylazanium

C13H21N2O+ — CID 5148177

IUPAC(hexanoylamino)-methyl-phenylazanium
SMILESCCCCCC(=O)N[NH+](C)c1ccccc1
InChIInChI=1S/C13H20N2O/c1-3-4-6-11-13(16)14-15(2)12-9-7-5-8-10-12/h5,7-10H,3-4,6,11H2,1-2H3,(H,14,16)/p+1
InChIKeyKCDARXINRNHMIH-UHFFFAOYSA-O
MW221.32 g/mol
LogP1.44
Rot. Bonds6

About (hexanoylamino)-methyl-phenylazanium

(hexanoylamino)-methyl-phenylazanium (PubChem CID 5148177) has the molecular formula C13H21N2O+ and a molecular weight of 221.32 g/mol. Its IUPAC name is (hexanoylamino)-methyl-phenylazanium.

Molecular Properties

Compound Name(hexanoylamino)-methyl-phenylazanium
PubChem CID5148177
Molecular FormulaC13H21N2O+
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name(hexanoylamino)-methyl-phenylazanium
SMILESCCCCCC(=O)N[NH+](C)c1ccccc1
InChIInChI=1S/C13H20N2O/c1-3-4-6-11-13(16)14-15(2)12-9-7-5-8-10-12/h5,7-10H,3-4,6,11H2,1-2H3,(H,14,16)/p+1
InChIKeyKCDARXINRNHMIH-UHFFFAOYSA-O
XLogP1.44
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (hexanoylamino)-methyl-phenylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride
CID 18531773
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
hexanoate;triphenylazanium
CID 139301475
N-benzylundecanamide
CID 5078198
N-(2-phenylacetyl)octadecanamide
CID 175258087
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
N-(3-anilinopropyl)nonanamide
CID 56586452
N'-heptanoylbenzohydrazide
CID 4218130
N'-octanoylbenzohydrazide
CID 4227469
N',N'-diphenyloctadecanehydrazide
CID 90855631

Frequently Asked Questions

What is the IUPAC name of (hexanoylamino)-methyl-phenylazanium?
The IUPAC name of (hexanoylamino)-methyl-phenylazanium (CID 5148177) is (hexanoylamino)-methyl-phenylazanium.
What is the SMILES notation for (hexanoylamino)-methyl-phenylazanium?
The canonical SMILES for (hexanoylamino)-methyl-phenylazanium is CCCCCC(=O)N[NH+](C)c1ccccc1.
What is the InChIKey of (hexanoylamino)-methyl-phenylazanium?
The InChIKey is KCDARXINRNHMIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O/c1-3-4-6-11-13(16)14-15(2)12-9-7-5-8-10-12/h5,7-10H,3-4,6,11H2,1-2H3,(H,14,16)/p+1.
What are the key properties of (hexanoylamino)-methyl-phenylazanium?
(hexanoylamino)-methyl-phenylazanium has a molecular weight of 221.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (hexanoylamino)-methyl-phenylazanium is sourced from PubChem (CID 5148177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).