decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide

C29H60INO2 — CID 87632984

IUPACdecyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide
SMILESCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCCCCCCC.[I-]
InChIInChI=1S/C29H60NO2.HI/c1-6-9-11-13-15-17-18-19-20-22-24-26-29(31)32-28(8-3)30(4,5)27-25-23-21-16-14-12-10-7-2;/h28H,6-27H2,1-5H3;1H/q+1;/p-1
InChIKeyDRUVMYGPHZCORU-UHFFFAOYSA-M
MW581.71 g/mol
LogP6.19
Rot. Bonds24

About decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide

decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide (PubChem CID 87632984) has the molecular formula C29H60INO2 and a molecular weight of 581.71 g/mol. Its IUPAC name is decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide.

Molecular Properties

Compound Namedecyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide
PubChem CID87632984
Molecular FormulaC29H60INO2
Molecular Weight581.71 g/mol
Exact Mass581.37
IUPAC Namedecyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide
SMILESCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCCCCCCC.[I-]
InChIInChI=1S/C29H60NO2.HI/c1-6-9-11-13-15-17-18-19-20-22-24-26-29(31)32-28(8-3)30(4,5)27-25-23-21-16-14-12-10-7-2;/h28H,6-27H2,1-5H3;1H/q+1;/p-1
InChIKeyDRUVMYGPHZCORU-UHFFFAOYSA-M
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
CID 87631957
dimethyl-propyl-(1-tetradecanoyloxypropyl)azanium
CID 87632538
1-hexadecanoyloxypropyl(trimethyl)azanium iodide
CID 87633326
dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
CID 87530867
trimethyl(1-tetradecanoyloxyethyl)azanium iodide
CID 88793400
1-hydroxypropyl hexadecanoate
CID 20514368
(1-decanoyloxy-2-oxopropyl) decanoate
CID 87879463
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl icosanoate
CID 155673375
dihydroxymethyl nonanoate
CID 118275765
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129

Frequently Asked Questions

What is the IUPAC name of decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide?
The IUPAC name of decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide (CID 87632984) is decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide.
What is the SMILES notation for decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide?
The canonical SMILES for decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide is CCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)CCCCCCCCCC.[I-].
What is the InChIKey of decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide?
The InChIKey is DRUVMYGPHZCORU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H60NO2.HI/c1-6-9-11-13-15-17-18-19-20-22-24-26-29(31)32-28(8-3)30(4,5)27-25-23-21-16-14-12-10-7-2;/h28H,6-27H2,1-5H3;1H/q+1;/p-1.
What are the key properties of decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide?
decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide has a molecular weight of 581.71 g/mol, XLogP of 6.19, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide is sourced from PubChem (CID 87632984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).