dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate

C33H62NO2+ — CID 57052562

IUPACdodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
SMILESC=CC1CC[N+](CCCCCCCC)(C(=CC)C(C)C(=O)OCCCCCCCCCCCC)CC1
InChIInChI=1S/C33H62NO2/c1-6-10-12-14-16-17-18-19-21-23-29-36-33(35)30(5)32(9-4)34(26-22-20-15-13-11-7-2)27-24-31(8-3)25-28-34/h8-9,30-31H,3,6-7,10-29H2,1-2,4-5H3/q+1
InChIKeyVMXPBYZDEHMAQE-UHFFFAOYSA-N
MW504.86 g/mol
LogP9.76
Rot. Bonds22

About dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate

dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate (PubChem CID 57052562) has the molecular formula C33H62NO2+ and a molecular weight of 504.86 g/mol. Its IUPAC name is dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate.

Molecular Properties

Compound Namedodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
PubChem CID57052562
Molecular FormulaC33H62NO2+
Molecular Weight504.86 g/mol
Exact Mass504.48
IUPAC Namedodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
SMILESC=CC1CC[N+](CCCCCCCC)(C(=CC)C(C)C(=O)OCCCCCCCCCCCC)CC1
InChIInChI=1S/C33H62NO2/c1-6-10-12-14-16-17-18-19-21-23-29-36-33(35)30(5)32(9-4)34(26-22-20-15-13-11-7-2)27-24-31(8-3)25-28-34/h8-9,30-31H,3,6-7,10-29H2,1-2,4-5H3/q+1
InChIKeyVMXPBYZDEHMAQE-UHFFFAOYSA-N
XLogP9.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 59.76
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 dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The IUPAC name of dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate (CID 57052562) is dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate.
What is the SMILES notation for dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The canonical SMILES for dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate is C=CC1CC[N+](CCCCCCCC)(C(=CC)C(C)C(=O)OCCCCCCCCCCCC)CC1.
What is the InChIKey of dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The InChIKey is VMXPBYZDEHMAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62NO2/c1-6-10-12-14-16-17-18-19-21-23-29-36-33(35)30(5)32(9-4)34(26-22-20-15-13-11-7-2)27-24-31(8-3)25-28-34/h8-9,30-31H,3,6-7,10-29H2,1-2,4-5H3/q+1.
What are the key properties of dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate has a molecular weight of 504.86 g/mol, XLogP of 9.76, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(4-ethenyl-1-octylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate is sourced from PubChem (CID 57052562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).