5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium

C31H48N+ — CID 5375861

IUPAC5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1cc(CC)ccc1/C=C/c1ccccc1
InChIInChI=1S/C31H48N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-28-29(4-2)23-25-31(32)26-24-30-21-18-17-19-22-30/h17-19,21-26,28H,3-16,20,27H2,1-2H3/q+1/b26-24+
InChIKeyFYZCIIGRLZKLSN-SHHOIMCASA-N
MW434.73 g/mol
LogP9.19
Rot. Bonds18

About 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium

5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium (PubChem CID 5375861) has the molecular formula C31H48N+ and a molecular weight of 434.73 g/mol. Its IUPAC name is 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium.

Molecular Properties

Compound Name5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium
PubChem CID5375861
Molecular FormulaC31H48N+
Molecular Weight434.73 g/mol
Exact Mass434.38
IUPAC Name5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1cc(CC)ccc1/C=C/c1ccccc1
InChIInChI=1S/C31H48N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-28-29(4-2)23-25-31(32)26-24-30-21-18-17-19-22-30/h17-19,21-26,28H,3-16,20,27H2,1-2H3/q+1/b26-24+
InChIKeyFYZCIIGRLZKLSN-SHHOIMCASA-N
XLogP9.19
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.73
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium?
The IUPAC name of 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium (CID 5375861) is 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium.
What is the SMILES notation for 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium?
The canonical SMILES for 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1cc(CC)ccc1/C=C/c1ccccc1.
What is the InChIKey of 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium?
The InChIKey is FYZCIIGRLZKLSN-SHHOIMCASA-N. The full InChI is InChI=1S/C31H48N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-28-29(4-2)23-25-31(32)26-24-30-21-18-17-19-22-30/h17-19,21-26,28H,3-16,20,27H2,1-2H3/q+1/b26-24+.
What are the key properties of 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium?
5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium has a molecular weight of 434.73 g/mol, XLogP of 9.19, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium is sourced from PubChem (CID 5375861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).