hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate

C20H36NO2+ — CID 57035559

IUPAChexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
SMILESC=CC1CC[N+](C)(C(=CC)C(C)C(=O)OCCCCCC)CC1
InChIInChI=1S/C20H36NO2/c1-6-9-10-11-16-23-20(22)17(4)19(8-3)21(5)14-12-18(7-2)13-15-21/h7-8,17-18H,2,6,9-16H2,1,3-5H3/q+1
InChIKeyBUOZAKLEABCWJF-UHFFFAOYSA-N
MW322.51 g/mol
LogP4.69
Rot. Bonds9

About hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate

hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate (PubChem CID 57035559) has the molecular formula C20H36NO2+ and a molecular weight of 322.51 g/mol. Its IUPAC name is hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate.

Molecular Properties

Compound Namehexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
PubChem CID57035559
Molecular FormulaC20H36NO2+
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Namehexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
SMILESC=CC1CC[N+](C)(C(=CC)C(C)C(=O)OCCCCCC)CC1
InChIInChI=1S/C20H36NO2/c1-6-9-10-11-16-23-20(22)17(4)19(8-3)21(5)14-12-18(7-2)13-15-21/h7-8,17-18H,2,6,9-16H2,1,3-5H3/q+1
InChIKeyBUOZAKLEABCWJF-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The IUPAC name of hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate (CID 57035559) is hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate.
What is the SMILES notation for hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The canonical SMILES for hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate is C=CC1CC[N+](C)(C(=CC)C(C)C(=O)OCCCCCC)CC1.
What is the InChIKey of hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The InChIKey is BUOZAKLEABCWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO2/c1-6-9-10-11-16-23-20(22)17(4)19(8-3)21(5)14-12-18(7-2)13-15-21/h7-8,17-18H,2,6,9-16H2,1,3-5H3/q+1.
What are the key properties of hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate has a molecular weight of 322.51 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(4-ethenyl-1-methylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate is sourced from PubChem (CID 57035559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).