(6-octoxy-6-oxohexyl)azanium

C14H30NO2+ — CID 164803519

IUPAC(6-octoxy-6-oxohexyl)azanium
SMILESCCCCCCCCOC(=O)CCCCC[NH3+]
InChIInChI=1S/C14H29NO2/c1-2-3-4-5-6-10-13-17-14(16)11-8-7-9-12-15/h2-13,15H2,1H3/p+1
InChIKeyRWQXXPMKLWJWEU-UHFFFAOYSA-O
MW244.40 g/mol
LogP2.69
Rot. Bonds12

About (6-octoxy-6-oxohexyl)azanium

(6-octoxy-6-oxohexyl)azanium (PubChem CID 164803519) has the molecular formula C14H30NO2+ and a molecular weight of 244.40 g/mol. Its IUPAC name is (6-octoxy-6-oxohexyl)azanium.

Molecular Properties

Compound Name(6-octoxy-6-oxohexyl)azanium
PubChem CID164803519
Molecular FormulaC14H30NO2+
Molecular Weight244.40 g/mol
Exact Mass244.23
IUPAC Name(6-octoxy-6-oxohexyl)azanium
SMILESCCCCCCCCOC(=O)CCCCC[NH3+]
InChIInChI=1S/C14H29NO2/c1-2-3-4-5-6-10-13-17-14(16)11-8-7-9-12-15/h2-13,15H2,1H3/p+1
InChIKeyRWQXXPMKLWJWEU-UHFFFAOYSA-O
XLogP2.69
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of (6-octoxy-6-oxohexyl)azanium?
The IUPAC name of (6-octoxy-6-oxohexyl)azanium (CID 164803519) is (6-octoxy-6-oxohexyl)azanium.
What is the SMILES notation for (6-octoxy-6-oxohexyl)azanium?
The canonical SMILES for (6-octoxy-6-oxohexyl)azanium is CCCCCCCCOC(=O)CCCCC[NH3+].
What is the InChIKey of (6-octoxy-6-oxohexyl)azanium?
The InChIKey is RWQXXPMKLWJWEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H29NO2/c1-2-3-4-5-6-10-13-17-14(16)11-8-7-9-12-15/h2-13,15H2,1H3/p+1.
What are the key properties of (6-octoxy-6-oxohexyl)azanium?
(6-octoxy-6-oxohexyl)azanium has a molecular weight of 244.40 g/mol, XLogP of 2.69, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-octoxy-6-oxohexyl)azanium is sourced from PubChem (CID 164803519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).