3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride

C21H32ClNO2 — CID 174813072

IUPAC3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride
SMILESC=CC(CC)(Cc1ccccc1)[N+](C)(C)C(CC)OC(=O)C(=C)C.[Cl-]
InChIInChI=1S/C21H32NO2.ClH/c1-8-19(24-20(23)17(4)5)22(6,7)21(9-2,10-3)16-18-14-12-11-13-15-18;/h9,11-15,19H,2,4,8,10,16H2,1,3,5-7H3;1H/q+1;/p-1
InChIKeyZGDBXTDQYXVOMX-UHFFFAOYSA-M
MW365.95 g/mol
LogP1.50
Rot. Bonds9

About 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride

3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride (PubChem CID 174813072) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride.

Molecular Properties

Compound Name3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride
PubChem CID174813072
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Name3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride
SMILESC=CC(CC)(Cc1ccccc1)[N+](C)(C)C(CC)OC(=O)C(=C)C.[Cl-]
InChIInChI=1S/C21H32NO2.ClH/c1-8-19(24-20(23)17(4)5)22(6,7)21(9-2,10-3)16-18-14-12-11-13-15-18;/h9,11-15,19H,2,4,8,10,16H2,1,3,5-7H3;1H/q+1;/p-1
InChIKeyZGDBXTDQYXVOMX-UHFFFAOYSA-M
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 51.50
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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Related Compounds

benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
CID 142712837
(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
CID 68660324
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 21188240
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1-phenylmethoxybutyl 2-methylprop-2-enoate
CID 176719356
[1-(diethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 175089651
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium
CID 174601755
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423

Frequently Asked Questions

What is the IUPAC name of 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
The IUPAC name of 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride (CID 174813072) is 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride.
What is the SMILES notation for 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
The canonical SMILES for 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride is C=CC(CC)(Cc1ccccc1)[N+](C)(C)C(CC)OC(=O)C(=C)C.[Cl-].
What is the InChIKey of 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
The InChIKey is ZGDBXTDQYXVOMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32NO2.ClH/c1-8-19(24-20(23)17(4)5)22(6,7)21(9-2,10-3)16-18-14-12-11-13-15-18;/h9,11-15,19H,2,4,8,10,16H2,1,3,5-7H3;1H/q+1;/p-1.
What are the key properties of 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride has a molecular weight of 365.95 g/mol, XLogP of 1.50, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpent-1-en-3-yl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium chloride is sourced from PubChem (CID 174813072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).