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]propan-1-one bromide

C22H25BrN4O2 — CID 2874224

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]propan-1-one bromide
SMILESCOc1ccc(C(=O)C(C)[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1.[Br-]
InChIInChI=1S/C22H25N4O2.BrH/c1-16(21(27)17-7-9-19(28-2)10-8-17)25-14-11-18(12-15-25)22-24-23-20-6-4-3-5-13-26(20)22;/h7-12,14-16H,3-6,13H2,1-2H3;1H/q+1;/p-1
InChIKeyHAEFAVBQBQVJPT-UHFFFAOYSA-M
MW457.37 g/mol
LogP0.42
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]propan-1-one 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]propan-1-one bromide (PubChem CID 2874224) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 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]propan-1-one 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]propan-1-one bromide
PubChem CID2874224
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
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]propan-1-one bromide
SMILESCOc1ccc(C(=O)C(C)[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1.[Br-]
InChIInChI=1S/C22H25N4O2.BrH/c1-16(21(27)17-7-9-19(28-2)10-8-17)25-14-11-18(12-15-25)22-24-23-20-6-4-3-5-13-26(20)22;/h7-12,14-16H,3-6,13H2,1-2H3;1H/q+1;/p-1
InChIKeyHAEFAVBQBQVJPT-UHFFFAOYSA-M
XLogP0.42
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 50.42
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]propan-1-one 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]propan-1-one bromide (CID 2874224) 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]propan-1-one 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]propan-1-one 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]propan-1-one bromide is COc1ccc(C(=O)C(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]propan-1-one bromide?
The InChIKey is HAEFAVBQBQVJPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N4O2.BrH/c1-16(21(27)17-7-9-19(28-2)10-8-17)25-14-11-18(12-15-25)22-24-23-20-6-4-3-5-13-26(20)22;/h7-12,14-16H,3-6,13H2,1-2H3;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]propan-1-one 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]propan-1-one bromide has a molecular weight of 457.37 g/mol, XLogP of 0.42, 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]propan-1-one bromide is sourced from PubChem (CID 2874224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).