7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol

C33H48BrN2O+ — CID 164627844

IUPAC7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
SMILESOc1c(/C=C/c2cc[n+](CCCCCCCCCCCCCCBr)cc2)cc2c3c1CCCN3CCC2
InChIInChI=1S/C33H47BrN2O/c34-21-11-9-7-5-3-1-2-4-6-8-10-12-22-35-25-19-28(20-26-35)17-18-30-27-29-15-13-23-36-24-14-16-31(32(29)36)33(30)37/h17-20,25-27H,1-16,21-24H2/p+1
InChIKeyLKZUTBCGXIKNDI-UHFFFAOYSA-O
MW568.66 g/mol
LogP8.62
Rot. Bonds16

About 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol

7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol (PubChem CID 164627844) has the molecular formula C33H48BrN2O+ and a molecular weight of 568.66 g/mol. Its IUPAC name is 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol.

Molecular Properties

Compound Name7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
PubChem CID164627844
Molecular FormulaC33H48BrN2O+
Molecular Weight568.66 g/mol
Exact Mass567.29
IUPAC Name7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
SMILESOc1c(/C=C/c2cc[n+](CCCCCCCCCCCCCCBr)cc2)cc2c3c1CCCN3CCC2
InChIInChI=1S/C33H47BrN2O/c34-21-11-9-7-5-3-1-2-4-6-8-10-12-22-35-25-19-28(20-26-35)17-18-30-27-29-15-13-23-36-24-14-16-31(32(29)36)33(30)37/h17-20,25-27H,1-16,21-24H2/p+1
InChIKeyLKZUTBCGXIKNDI-UHFFFAOYSA-O
XLogP8.62
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The IUPAC name of 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol (CID 164627844) is 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol.
What is the SMILES notation for 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The canonical SMILES for 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol is Oc1c(/C=C/c2cc[n+](CCCCCCCCCCCCCCBr)cc2)cc2c3c1CCCN3CCC2.
What is the InChIKey of 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The InChIKey is LKZUTBCGXIKNDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H47BrN2O/c34-21-11-9-7-5-3-1-2-4-6-8-10-12-22-35-25-19-28(20-26-35)17-18-30-27-29-15-13-23-36-24-14-16-31(32(29)36)33(30)37/h17-20,25-27H,1-16,21-24H2/p+1.
What are the key properties of 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol has a molecular weight of 568.66 g/mol, XLogP of 8.62, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[1-(14-bromotetradecyl)pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol is sourced from PubChem (CID 164627844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).