benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide

C16H24INO2 — CID 141315122

IUPACbenzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
SMILESC=CC(=O)OCCCC[N+](C)(C)Cc1ccccc1.[I-]
InChIInChI=1S/C16H24NO2.HI/c1-4-16(18)19-13-9-8-12-17(2,3)14-15-10-6-5-7-11-15;/h4-7,10-11H,1,8-9,12-14H2,2-3H3;1H/q+1;/p-1
InChIKeyCWGCHLJLEYYEKJ-UHFFFAOYSA-M
MW389.28 g/mol
LogP-0.22
Rot. Bonds8

About benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide

benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide (PubChem CID 141315122) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide.

Molecular Properties

Compound Namebenzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
PubChem CID141315122
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC Namebenzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
SMILESC=CC(=O)OCCCC[N+](C)(C)Cc1ccccc1.[I-]
InChIInChI=1S/C16H24NO2.HI/c1-4-16(18)19-13-9-8-12-17(2,3)14-15-10-6-5-7-11-15;/h4-7,10-11H,1,8-9,12-14H2,2-3H3;1H/q+1;/p-1
InChIKeyCWGCHLJLEYYEKJ-UHFFFAOYSA-M
XLogP-0.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-ethyl-methyl-(3-prop-2-enoyloxypropyl)azanium iodide
CID 141382703
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride
CID 87837686
[4-[[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]methyl]phenyl]methyl-ethyl-dimethylazanium
CID 18413289
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide?
The IUPAC name of benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide (CID 141315122) is benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide.
What is the SMILES notation for benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide?
The canonical SMILES for benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide is C=CC(=O)OCCCC[N+](C)(C)Cc1ccccc1.[I-].
What is the InChIKey of benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide?
The InChIKey is CWGCHLJLEYYEKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO2.HI/c1-4-16(18)19-13-9-8-12-17(2,3)14-15-10-6-5-7-11-15;/h4-7,10-11H,1,8-9,12-14H2,2-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide?
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide has a molecular weight of 389.28 g/mol, XLogP of -0.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide is sourced from PubChem (CID 141315122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).