N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide

C26H24BrFN2O2 — CID 162645266

IUPACN-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide
SMILESCOc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-]
InChIInChI=1S/C26H23FN2O2.BrH/c1-31-24-9-8-20-16-22(7-6-21(20)17-24)26(30)28-13-10-19-11-14-29(15-12-19)18-23-4-2-3-5-25(23)27;/h2-9,11-12,14-17H,10,13,18H2,1H3;1H
InChIKeyYJQXXZXCPKHYDY-UHFFFAOYSA-N
MW495.39 g/mol
LogP1.30
Rot. Bonds7

About N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide

N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide (PubChem CID 162645266) has the molecular formula C26H24BrFN2O2 and a molecular weight of 495.39 g/mol. Its IUPAC name is N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide.

Molecular Properties

Compound NameN-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide
PubChem CID162645266
Molecular FormulaC26H24BrFN2O2
Molecular Weight495.39 g/mol
Exact Mass494.10
IUPAC NameN-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide
SMILESCOc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-]
InChIInChI=1S/C26H23FN2O2.BrH/c1-31-24-9-8-20-16-22(7-6-21(20)17-24)26(30)28-13-10-19-11-14-29(15-12-19)18-23-4-2-3-5-25(23)27;/h2-9,11-12,14-17H,10,13,18H2,1H3;1H
InChIKeyYJQXXZXCPKHYDY-UHFFFAOYSA-N
XLogP1.30
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide?
The IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide (CID 162645266) is N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide.
What is the SMILES notation for N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide?
The canonical SMILES for N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide is COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-].
What is the InChIKey of N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide?
The InChIKey is YJQXXZXCPKHYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2.BrH/c1-31-24-9-8-20-16-22(7-6-21(20)17-24)26(30)28-13-10-19-11-14-29(15-12-19)18-23-4-2-3-5-25(23)27;/h2-9,11-12,14-17H,10,13,18H2,1H3;1H.
What are the key properties of N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide?
N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide has a molecular weight of 495.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide is sourced from PubChem (CID 162645266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).