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

C24H27N2O3+ — CID 1388960

IUPAC1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
SMILESCOc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1
InChIInChI=1S/C24H27N2O3/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19/h7-14,16H,3-6,15,17H2,1-2H3/q+1
InChIKeyQBCBXGNZPXWAHB-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.07
Rot. Bonds6

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

1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone (PubChem CID 1388960) has the molecular formula C24H27N2O3+ and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
PubChem CID1388960
Molecular FormulaC24H27N2O3+
Molecular Weight391.49 g/mol
Exact Mass391.20
IUPAC Name1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
SMILESCOc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1
InChIInChI=1S/C24H27N2O3/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19/h7-14,16H,3-6,15,17H2,1-2H3/q+1
InChIKeyQBCBXGNZPXWAHB-UHFFFAOYSA-N
XLogP4.07
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone (CID 1388960) is 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone is COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCCC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone?
The InChIKey is QBCBXGNZPXWAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O3/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19/h7-14,16H,3-6,15,17H2,1-2H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone?
1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone has a molecular weight of 391.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone is sourced from PubChem (CID 1388960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).