henicosan-11-ylazanium

C21H46N+ — CID 22645794

IUPAChenicosan-11-ylazanium
SMILESCCCCCCCCCCC([NH3+])CCCCCCCCCC
InChIInChI=1S/C21H45N/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h21H,3-20,22H2,1-2H3/p+1
InChIKeyGYVLVZDSMHALQK-UHFFFAOYSA-O
MW312.61 g/mol
LogP6.66
Rot. Bonds18

About henicosan-11-ylazanium

henicosan-11-ylazanium (PubChem CID 22645794) has the molecular formula C21H46N+ and a molecular weight of 312.61 g/mol. Its IUPAC name is henicosan-11-ylazanium.

Molecular Properties

Compound Namehenicosan-11-ylazanium
PubChem CID22645794
Molecular FormulaC21H46N+
Molecular Weight312.61 g/mol
Exact Mass312.36
IUPAC Namehenicosan-11-ylazanium
SMILESCCCCCCCCCCC([NH3+])CCCCCCCCCC
InChIInChI=1S/C21H45N/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h21H,3-20,22H2,1-2H3/p+1
InChIKeyGYVLVZDSMHALQK-UHFFFAOYSA-O
XLogP6.66
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptatriacontan-19-ylazanium
CID 22345110
[(3R)-nonan-3-yl]azanium
CID 140886283
decan-3-ylazanium chloride
CID 88625887
1-hydroxytricosan-11-ylazanium iodide
CID 89439401
dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride
CID 142632996
2-hydroxypropanoate;tritriacontan-17-ylazanium
CID 139671154
3-ethylpentacosane
CID 22224239
3-ethylicosane
CID 528487
3-azaniumylnonanoate
CID 78263534
[(2S)-heptan-2-yl]azanium
CID 6999049
9,10-dioctylhexacosane
CID 21470284
7-pentylheptadecane
CID 528528

Frequently Asked Questions

What is the IUPAC name of henicosan-11-ylazanium?
The IUPAC name of henicosan-11-ylazanium (CID 22645794) is henicosan-11-ylazanium.
What is the SMILES notation for henicosan-11-ylazanium?
The canonical SMILES for henicosan-11-ylazanium is CCCCCCCCCCC([NH3+])CCCCCCCCCC.
What is the InChIKey of henicosan-11-ylazanium?
The InChIKey is GYVLVZDSMHALQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H45N/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h21H,3-20,22H2,1-2H3/p+1.
What are the key properties of henicosan-11-ylazanium?
henicosan-11-ylazanium has a molecular weight of 312.61 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-11-ylazanium is sourced from PubChem (CID 22645794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).