N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride

C26H24Cl2N2O2 — CID 162653545

IUPACN-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride
SMILESCOc1ccc2cc(C(=O)NCCc3cc[n+](Cc4cccc(Cl)c4)cc3)ccc2c1.[Cl-]
InChIInChI=1S/C26H23ClN2O2.ClH/c1-31-25-8-7-21-16-23(6-5-22(21)17-25)26(30)28-12-9-19-10-13-29(14-11-19)18-20-3-2-4-24(27)15-20;/h2-8,10-11,13-17H,9,12,18H2,1H3;1H
InChIKeyYIZRRFAQGJZDLZ-UHFFFAOYSA-N
MW467.40 g/mol
LogP1.81
Rot. Bonds7

About N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride

N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride (PubChem CID 162653545) has the molecular formula C26H24Cl2N2O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride.

Molecular Properties

Compound NameN-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride
PubChem CID162653545
Molecular FormulaC26H24Cl2N2O2
Molecular Weight467.40 g/mol
Exact Mass466.12
IUPAC NameN-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride
SMILESCOc1ccc2cc(C(=O)NCCc3cc[n+](Cc4cccc(Cl)c4)cc3)ccc2c1.[Cl-]
InChIInChI=1S/C26H23ClN2O2.ClH/c1-31-25-8-7-21-16-23(6-5-22(21)17-25)26(30)28-12-9-19-10-13-29(14-11-19)18-20-3-2-4-24(27)15-20;/h2-8,10-11,13-17H,9,12,18H2,1H3;1H
InChIKeyYIZRRFAQGJZDLZ-UHFFFAOYSA-N
XLogP1.81
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 51.81
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-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride?
The IUPAC name of N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride (CID 162653545) is N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride.
What is the SMILES notation for N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride?
The canonical SMILES for N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride is COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4cccc(Cl)c4)cc3)ccc2c1.[Cl-].
What is the InChIKey of N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride?
The InChIKey is YIZRRFAQGJZDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2.ClH/c1-31-25-8-7-21-16-23(6-5-22(21)17-25)26(30)28-12-9-19-10-13-29(14-11-19)18-20-3-2-4-24(27)15-20;/h2-8,10-11,13-17H,9,12,18H2,1H3;1H.
What are the key properties of N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride?
N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride has a molecular weight of 467.40 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide chloride is sourced from PubChem (CID 162653545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).