benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride

C19H30ClNO2 — CID 87837686

IUPACbenzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride
SMILESC=CC(=O)OCCC[N+](CCC)(CCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C19H30NO2.ClH/c1-4-13-20(14-5-2,15-10-16-22-19(21)6-3)17-18-11-8-7-9-12-18;/h6-9,11-12H,3-5,10,13-17H2,1-2H3;1H/q+1;/p-1
InChIKeyMPMOZYHYEJKXNV-UHFFFAOYSA-M
MW339.91 g/mol
LogP0.95
Rot. Bonds11

About benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride

benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride (PubChem CID 87837686) has the molecular formula C19H30ClNO2 and a molecular weight of 339.91 g/mol. Its IUPAC name is benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride.

Molecular Properties

Compound Namebenzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride
PubChem CID87837686
Molecular FormulaC19H30ClNO2
Molecular Weight339.91 g/mol
Exact Mass339.20
IUPAC Namebenzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride
SMILESC=CC(=O)OCCC[N+](CCC)(CCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C19H30NO2.ClH/c1-4-13-20(14-5-2,15-10-16-22-19(21)6-3)17-18-11-8-7-9-12-18;/h6-9,11-12H,3-5,10,13-17H2,1-2H3;1H/q+1;/p-1
InChIKeyMPMOZYHYEJKXNV-UHFFFAOYSA-M
XLogP0.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
CID 87839799
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
benzyl-ethyl-methyl-(3-prop-2-enoyloxypropyl)azanium iodide
CID 141382703
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
triethyl(3-prop-2-enoyloxypropyl)azanium iodide
CID 141332057
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl prop-2-enoate;1,2-xylene
CID 70409011
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
CID 70274050

Frequently Asked Questions

What is the IUPAC name of benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride?
The IUPAC name of benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride (CID 87837686) is benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride.
What is the SMILES notation for benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride?
The canonical SMILES for benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride is C=CC(=O)OCCC[N+](CCC)(CCC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride?
The InChIKey is MPMOZYHYEJKXNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30NO2.ClH/c1-4-13-20(14-5-2,15-10-16-22-19(21)6-3)17-18-11-8-7-9-12-18;/h6-9,11-12H,3-5,10,13-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride?
benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride has a molecular weight of 339.91 g/mol, XLogP of 0.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride is sourced from PubChem (CID 87837686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).