(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride

C27H54ClNO4 — CID 88693106

IUPAC(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC(O)COCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C27H54NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-24-26(29)23-28(4,5)20-22-32-27(30)25(2)3;/h26,29H,2,6-24H2,1,3-5H3;1H/q+1;/p-1
InChIKeyZVTMNJWZDULYDW-UHFFFAOYSA-M
MW492.19 g/mol
LogP3.04
Rot. Bonds23

About (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride

(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride (PubChem CID 88693106) has the molecular formula C27H54ClNO4 and a molecular weight of 492.19 g/mol. Its IUPAC name is (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride.

Molecular Properties

Compound Name(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
PubChem CID88693106
Molecular FormulaC27H54ClNO4
Molecular Weight492.19 g/mol
Exact Mass491.37
IUPAC Name(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)CC(O)COCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C27H54NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-24-26(29)23-28(4,5)20-22-32-27(30)25(2)3;/h26,29H,2,6-24H2,1,3-5H3;1H/q+1;/p-1
InChIKeyZVTMNJWZDULYDW-UHFFFAOYSA-M
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate
CID 99121364
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
2-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium
CID 87254511

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The IUPAC name of (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride (CID 88693106) is (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride.
What is the SMILES notation for (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The canonical SMILES for (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride is C=C(C)C(=O)OCC[N+](C)(C)CC(O)COCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The InChIKey is ZVTMNJWZDULYDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H54NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-24-26(29)23-28(4,5)20-22-32-27(30)25(2)3;/h26,29H,2,6-24H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride has a molecular weight of 492.19 g/mol, XLogP of 3.04, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride is sourced from PubChem (CID 88693106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).