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

C20H25N2OS+ — CID 7031317

IUPAC(3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCc1cccc(N2C[C@](O)(c3cccs3)[N+]3=C2CCCCC3)c1C
InChIInChI=1S/C20H25N2OS/c1-15-8-6-9-17(16(15)2)21-14-20(23,18-10-7-13-24-18)22-12-5-3-4-11-19(21)22/h6-10,13,23H,3-5,11-12,14H2,1-2H3/q+1/t20-/m0/s1
InChIKeyGJLQMYFXFJNQSK-FQEVSTJZSA-N
MW341.50 g/mol
LogP4.02
Rot. Bonds2

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

(3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 7031317) has the molecular formula C20H25N2OS+ and a molecular weight of 341.50 g/mol. Its IUPAC name is (3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID7031317
Molecular FormulaC20H25N2OS+
Molecular Weight341.50 g/mol
Exact Mass341.17
IUPAC Name(3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCc1cccc(N2C[C@](O)(c3cccs3)[N+]3=C2CCCCC3)c1C
InChIInChI=1S/C20H25N2OS/c1-15-8-6-9-17(16(15)2)21-14-20(23,18-10-7-13-24-18)22-12-5-3-4-11-19(21)22/h6-10,13,23H,3-5,11-12,14H2,1-2H3/q+1/t20-/m0/s1
InChIKeyGJLQMYFXFJNQSK-FQEVSTJZSA-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 (3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 7031317) is (3S)-1-(2,3-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 (3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is Cc1cccc(N2C[C@](O)(c3cccs3)[N+]3=C2CCCCC3)c1C.
What is the InChIKey of (3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is GJLQMYFXFJNQSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N2OS/c1-15-8-6-9-17(16(15)2)21-14-20(23,18-10-7-13-24-18)22-12-5-3-4-11-19(21)22/h6-10,13,23H,3-5,11-12,14H2,1-2H3/q+1/t20-/m0/s1.
What are the key properties of (3S)-1-(2,3-dimethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3S)-1-(2,3-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 (3S)-1-(2,3-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 7031317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).