1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide

C21H23BrN4O2 — CID 16682064

IUPAC1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1.[Br-]
InChIInChI=1S/C21H23N4O2.BrH/c1-27-18-8-6-16(7-9-18)19(26)15-24-13-10-17(11-14-24)21-23-22-20-5-3-2-4-12-25(20)21;/h6-11,13-14H,2-5,12,15H2,1H3;1H/q+1;/p-1
InChIKeySWIADBPGFBEWGU-UHFFFAOYSA-M
MW443.35 g/mol
LogP-0.15
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide

1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 16682064) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide
PubChem CID16682064
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1.[Br-]
InChIInChI=1S/C21H23N4O2.BrH/c1-27-18-8-6-16(7-9-18)19(26)15-24-13-10-17(11-14-24)21-23-22-20-5-3-2-4-12-25(20)21;/h6-11,13-14H,2-5,12,15H2,1H3;1H/q+1;/p-1
InChIKeySWIADBPGFBEWGU-UHFFFAOYSA-M
XLogP-0.15
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide (CID 16682064) is 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide is COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is SWIADBPGFBEWGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N4O2.BrH/c1-27-18-8-6-16(7-9-18)19(26)15-24-13-10-17(11-14-24)21-23-22-20-5-3-2-4-12-25(20)21;/h6-11,13-14H,2-5,12,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide?
1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 443.35 g/mol, XLogP of -0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 16682064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).