ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate

C27H50NO2+ — CID 57325287

IUPACethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
SMILESC=CC1CC[N+](CCCCCCCCCCCC)(C(=CC)C(C)C(=O)OCC)CC1
InChIInChI=1S/C27H50NO2/c1-6-10-11-12-13-14-15-16-17-18-21-28(22-19-25(7-2)20-23-28)26(8-3)24(5)27(29)30-9-4/h7-8,24-25H,2,6,9-23H2,1,3-5H3/q+1
InChIKeyPSTYPFDHSMFAHG-UHFFFAOYSA-N
MW420.70 g/mol
LogP7.42
Rot. Bonds16

About ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate

ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate (PubChem CID 57325287) has the molecular formula C27H50NO2+ and a molecular weight of 420.70 g/mol. Its IUPAC name is ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate.

Molecular Properties

Compound Nameethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
PubChem CID57325287
Molecular FormulaC27H50NO2+
Molecular Weight420.70 g/mol
Exact Mass420.38
IUPAC Nameethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate
SMILESC=CC1CC[N+](CCCCCCCCCCCC)(C(=CC)C(C)C(=O)OCC)CC1
InChIInChI=1S/C27H50NO2/c1-6-10-11-12-13-14-15-16-17-18-21-28(22-19-25(7-2)20-23-28)26(8-3)24(5)27(29)30-9-4/h7-8,24-25H,2,6,9-23H2,1,3-5H3/q+1
InChIKeyPSTYPFDHSMFAHG-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 57.42
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 ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The IUPAC name of ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate (CID 57325287) is ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate.
What is the SMILES notation for ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The canonical SMILES for ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate is C=CC1CC[N+](CCCCCCCCCCCC)(C(=CC)C(C)C(=O)OCC)CC1.
What is the InChIKey of ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
The InChIKey is PSTYPFDHSMFAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50NO2/c1-6-10-11-12-13-14-15-16-17-18-21-28(22-19-25(7-2)20-23-28)26(8-3)24(5)27(29)30-9-4/h7-8,24-25H,2,6,9-23H2,1,3-5H3/q+1.
What are the key properties of ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate?
ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate has a molecular weight of 420.70 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-dodecyl-4-ethenylpiperidin-1-ium-1-yl)-2-methylpent-3-enoate is sourced from PubChem (CID 57325287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).