6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide

C26H24BrN3O4 — CID 162660116

IUPAC6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide
SMILESCOc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)ccc2c1.[Br-]
InChIInChI=1S/C26H23N3O4.BrH/c1-33-25-9-6-21-16-23(5-4-22(21)17-25)26(30)27-13-10-19-11-14-28(15-12-19)18-20-2-7-24(8-3-20)29(31)32;/h2-9,11-12,14-17H,10,13,18H2,1H3;1H
InChIKeyJZSLPIPDHHQWTH-UHFFFAOYSA-N
MW522.40 g/mol
LogP1.07
Rot. Bonds8

About 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide

6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide (PubChem CID 162660116) has the molecular formula C26H24BrN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide.

Molecular Properties

Compound Name6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide
PubChem CID162660116
Molecular FormulaC26H24BrN3O4
Molecular Weight522.40 g/mol
Exact Mass521.10
IUPAC Name6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide
SMILESCOc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)ccc2c1.[Br-]
InChIInChI=1S/C26H23N3O4.BrH/c1-33-25-9-6-21-16-23(5-4-22(21)17-25)26(30)27-13-10-19-11-14-28(15-12-19)18-20-2-7-24(8-3-20)29(31)32;/h2-9,11-12,14-17H,10,13,18H2,1H3;1H
InChIKeyJZSLPIPDHHQWTH-UHFFFAOYSA-N
XLogP1.07
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide?
The IUPAC name of 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide (CID 162660116) is 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide.
What is the SMILES notation for 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide?
The canonical SMILES for 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide is COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)ccc2c1.[Br-].
What is the InChIKey of 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide?
The InChIKey is JZSLPIPDHHQWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4.BrH/c1-33-25-9-6-21-16-23(5-4-22(21)17-25)26(30)27-13-10-19-11-14-28(15-12-19)18-20-2-7-24(8-3-20)29(31)32;/h2-9,11-12,14-17H,10,13,18H2,1H3;1H.
What are the key properties of 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide?
6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide has a molecular weight of 522.40 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide is sourced from PubChem (CID 162660116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).