(5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol

C26H50NO+ — CID 135012177

IUPAC(5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol
SMILESC=CC1C[N+]2(CCCCCCCCCCCCCCCC)CCC1CC2CO
InChIInChI=1S/C26H50NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-20-18-25(21-26(27)23-28)24(4-2)22-27/h4,24-26,28H,2-3,5-23H2,1H3/q+1
InChIKeyGNNWNHTWYZCSFU-UHFFFAOYSA-N
MW392.69 g/mol
LogP6.87
Rot. Bonds17

About (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol

(5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol (PubChem CID 135012177) has the molecular formula C26H50NO+ and a molecular weight of 392.69 g/mol. Its IUPAC name is (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol.

Molecular Properties

Compound Name(5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol
PubChem CID135012177
Molecular FormulaC26H50NO+
Molecular Weight392.69 g/mol
Exact Mass392.39
IUPAC Name(5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol
SMILESC=CC1C[N+]2(CCCCCCCCCCCCCCCC)CCC1CC2CO
InChIInChI=1S/C26H50NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-20-18-25(21-26(27)23-28)24(4-2)22-27/h4,24-26,28H,2-3,5-23H2,1H3/q+1
InChIKeyGNNWNHTWYZCSFU-UHFFFAOYSA-N
XLogP6.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.69
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol?
The IUPAC name of (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol (CID 135012177) is (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol.
What is the SMILES notation for (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol?
The canonical SMILES for (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol is C=CC1C[N+]2(CCCCCCCCCCCCCCCC)CCC1CC2CO.
What is the InChIKey of (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol?
The InChIKey is GNNWNHTWYZCSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-20-18-25(21-26(27)23-28)24(4-2)22-27/h4,24-26,28H,2-3,5-23H2,1H3/q+1.
What are the key properties of (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol?
(5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol has a molecular weight of 392.69 g/mol, XLogP of 6.87, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-1-hexadecyl-1-azoniabicyclo[2.2.2]octan-2-yl)methanol is sourced from PubChem (CID 135012177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).