1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium

C27H28N3O+ — CID 163409445

IUPAC1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium
SMILESCCOc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2NCCCC3)cc1
InChIInChI=1S/C27H27N3O/c1-2-31-25-16-14-24(15-17-25)30-20-26(29-19-7-6-18-28-27(29)30)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-17,20H,2,6-7,18-19H2,1H3/p+1
InChIKeyLHDYMNPYKFXLGY-UHFFFAOYSA-O
MW410.54 g/mol
LogP5.70
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium

1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium (PubChem CID 163409445) has the molecular formula C27H28N3O+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium
PubChem CID163409445
Molecular FormulaC27H28N3O+
Molecular Weight410.54 g/mol
Exact Mass410.22
IUPAC Name1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium
SMILESCCOc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2NCCCC3)cc1
InChIInChI=1S/C27H27N3O/c1-2-31-25-16-14-24(15-17-25)30-20-26(29-19-7-6-18-28-27(29)30)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-17,20H,2,6-7,18-19H2,1H3/p+1
InChIKeyLHDYMNPYKFXLGY-UHFFFAOYSA-O
XLogP5.70
TPSA30.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-phenylbenzene;phenol
CID 174652155
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
1-(4-ethoxyphenyl)-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 767684
(3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 30284848
ethoxybenzene chloride
CID 21193593
1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium
CID 102107303
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
2-(4-ethoxyphenyl)-6-phenylthiopyrylium
CID 154276267
2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 767633
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
1-(ethoxymethoxy)-4-phenylbenzene
CID 146557132
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium (CID 163409445) is 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium is CCOc1ccc(-n2cc(-c3ccc(-c4ccccc4)cc3)[n+]3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium?
The InChIKey is LHDYMNPYKFXLGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O/c1-2-31-25-16-14-24(15-17-25)30-20-26(29-19-7-6-18-28-27(29)30)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-17,20H,2,6-7,18-19H2,1H3/p+1.
What are the key properties of 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium?
1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium has a molecular weight of 410.54 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium is sourced from PubChem (CID 163409445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).