1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

C20H25N2OS+ — CID 3418809

IUPAC1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2CCCCC3)c1
InChIInChI=1S/C20H25N2OS/c1-15-9-10-16(2)17(13-15)21-14-20(23,18-7-6-12-24-18)22-11-5-3-4-8-19(21)22/h6-7,9-10,12-13,23H,3-5,8,11,14H2,1-2H3/q+1
InChIKeyZFTGBJMPPFSFCW-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.02
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 3418809) has the molecular formula C20H25N2OS+ and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID3418809
Molecular FormulaC20H25N2OS+
Molecular Weight341.50 g/mol
Exact Mass341.17
IUPAC Name1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2CCCCC3)c1
InChIInChI=1S/C20H25N2OS/c1-15-9-10-16(2)17(13-15)21-14-20(23,18-7-6-12-24-18)22-11-5-3-4-8-19(21)22/h6-7,9-10,12-13,23H,3-5,8,11,14H2,1-2H3/q+1
InChIKeyZFTGBJMPPFSFCW-UHFFFAOYSA-N
XLogP4.02
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 3418809) is 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is Cc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2CCCCC3)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is ZFTGBJMPPFSFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2OS/c1-15-9-10-16(2)17(13-15)21-14-20(23,18-7-6-12-24-18)22-11-5-3-4-8-19(21)22/h6-7,9-10,12-13,23H,3-5,8,11,14H2,1-2H3/q+1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 341.50 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 3418809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).