1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate

C23H25ClF2N2O5 — CID 45145316

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate
SMILESCc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H25F2N2O.ClHO4/c1-16-7-12-20(17(2)14-16)21-15-27(22-6-4-3-5-13-26(21)22)18-8-10-19(11-9-18)28-23(24)25;2-1(3,4)5/h7-12,14-15,23H,3-6,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyARTZWMJSNWMIHR-UHFFFAOYSA-M
MW482.91 g/mol
LogP0.62
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate

1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate (PubChem CID 45145316) has the molecular formula C23H25ClF2N2O5 and a molecular weight of 482.91 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate
PubChem CID45145316
Molecular FormulaC23H25ClF2N2O5
Molecular Weight482.91 g/mol
Exact Mass482.14
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate
SMILESCc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H25F2N2O.ClHO4/c1-16-7-12-20(17(2)14-16)21-15-27(22-6-4-3-5-13-26(21)22)18-8-10-19(11-9-18)28-23(24)25;2-1(3,4)5/h7-12,14-15,23H,3-6,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyARTZWMJSNWMIHR-UHFFFAOYSA-M
XLogP0.62
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
CID 118985439
1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 4087499
2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 21176667
(3S)-3-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031202
6-(4-chloro-2-methylphenyl)-1-[4-(difluoromethoxy)phenyl]imidazo[4,5-c]pyridine
CID 164625204
[4-(difluoromethoxy)phenyl]-(2,4-dimethylphenyl)methanol
CID 61100942
6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 82076236
4-(difluoromethoxy)-N-(2,4-dimethylphenyl)benzamide
CID 1224653
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-methylbenzene
CID 19436579
1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135304
4-acetyl-1-[4-(difluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 114602984
(3R)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237071

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate (CID 45145316) is 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate is Cc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate?
The InChIKey is ARTZWMJSNWMIHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25F2N2O.ClHO4/c1-16-7-12-20(17(2)14-16)21-15-27(22-6-4-3-5-13-26(21)22)18-8-10-19(11-9-18)28-23(24)25;2-1(3,4)5/h7-12,14-15,23H,3-6,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate?
1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate has a molecular weight of 482.91 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate is sourced from PubChem (CID 45145316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).