benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride

C18H26ClNO2 — CID 174550914

IUPACbenzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(Cc1ccccc1)C(C)(CC)OC(=O)C=C.[Cl-]
InChIInChI=1S/C18H26NO2.ClH/c1-6-14-19(5,15-16-12-10-9-11-13-16)18(4,8-3)21-17(20)7-2;/h6-7,9-13H,1-2,8,14-15H2,3-5H3;1H/q+1;/p-1
InChIKeyCNYMWYOOYOWONB-UHFFFAOYSA-M
MW323.86 g/mol
LogP0.68
Rot. Bonds8

About benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride

benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride (PubChem CID 174550914) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride.

Molecular Properties

Compound Namebenzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride
PubChem CID174550914
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Namebenzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(Cc1ccccc1)C(C)(CC)OC(=O)C=C.[Cl-]
InChIInChI=1S/C18H26NO2.ClH/c1-6-14-19(5,15-16-12-10-9-11-13-16)18(4,8-3)21-17(20)7-2;/h6-7,9-13H,1-2,8,14-15H2,3-5H3;1H/q+1;/p-1
InChIKeyCNYMWYOOYOWONB-UHFFFAOYSA-M
XLogP0.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride?
The IUPAC name of benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride (CID 174550914) is benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride.
What is the SMILES notation for benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride?
The canonical SMILES for benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride is C=CC[N+](C)(Cc1ccccc1)C(C)(CC)OC(=O)C=C.[Cl-].
What is the InChIKey of benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride?
The InChIKey is CNYMWYOOYOWONB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26NO2.ClH/c1-6-14-19(5,15-16-12-10-9-11-13-16)18(4,8-3)21-17(20)7-2;/h6-7,9-13H,1-2,8,14-15H2,3-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride?
benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride has a molecular weight of 323.86 g/mol, XLogP of 0.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride is sourced from PubChem (CID 174550914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).