trimethyl(nonyl)azanium formate

C13H29NO2 — CID 87856984

IUPACtrimethyl(nonyl)azanium formate
SMILESCCCCCCCCC[N+](C)(C)C.O=C[O-]
InChIInChI=1S/C12H28N.CH2O2/c1-5-6-7-8-9-10-11-12-13(2,3)4;2-1-3/h5-12H2,1-4H3;1H,(H,2,3)/q+1;/p-1
InChIKeyDRPJBMFPCBWILG-UHFFFAOYSA-M
MW231.38 g/mol
LogP1.81
Rot. Bonds8

About trimethyl(nonyl)azanium formate

trimethyl(nonyl)azanium formate (PubChem CID 87856984) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is trimethyl(nonyl)azanium formate.

Molecular Properties

Compound Nametrimethyl(nonyl)azanium formate
PubChem CID87856984
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Nametrimethyl(nonyl)azanium formate
SMILESCCCCCCCCC[N+](C)(C)C.O=C[O-]
InChIInChI=1S/C12H28N.CH2O2/c1-5-6-7-8-9-10-11-12-13(2,3)4;2-1-3/h5-12H2,1-4H3;1H,(H,2,3)/q+1;/p-1
InChIKeyDRPJBMFPCBWILG-UHFFFAOYSA-M
XLogP1.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl(nonyl)azanium formate 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(trioctyl)azanium formate
CID 71332954
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
hexadecyl(trimethyl)azanium hypobromite
CID 165160338
icosyl(trimethyl)azanium hydroxide
CID 21324498
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
trimethyl(pentacontyl)azanium bromide
CID 118223247
hexadecyl(trimethyl)azanium;propane
CID 174976794

Frequently Asked Questions

What is the IUPAC name of trimethyl(nonyl)azanium formate?
The IUPAC name of trimethyl(nonyl)azanium formate (CID 87856984) is trimethyl(nonyl)azanium formate.
What is the SMILES notation for trimethyl(nonyl)azanium formate?
The canonical SMILES for trimethyl(nonyl)azanium formate is CCCCCCCCC[N+](C)(C)C.O=C[O-].
What is the InChIKey of trimethyl(nonyl)azanium formate?
The InChIKey is DRPJBMFPCBWILG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.CH2O2/c1-5-6-7-8-9-10-11-12-13(2,3)4;2-1-3/h5-12H2,1-4H3;1H,(H,2,3)/q+1;/p-1.
What are the key properties of trimethyl(nonyl)azanium formate?
trimethyl(nonyl)azanium formate has a molecular weight of 231.38 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(nonyl)azanium formate is sourced from PubChem (CID 87856984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).