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

C20H25N2OS+ — CID 7031343

IUPAC(3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCCc1ccc(N2C[C@@](O)(c3cccs3)[N+]3=C2CCCCC3)cc1
InChIInChI=1S/C20H25N2OS/c1-2-16-9-11-17(12-10-16)21-15-20(23,18-7-6-14-24-18)22-13-5-3-4-8-19(21)22/h6-7,9-12,14,23H,2-5,8,13,15H2,1H3/q+1/t20-/m1/s1
InChIKeySNGHUFBUGOMUNB-HXUWFJFHSA-N
MW341.50 g/mol
LogP3.96
Rot. Bonds3

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

(3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 7031343) has the molecular formula C20H25N2OS+ and a molecular weight of 341.50 g/mol. Its IUPAC name is (3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID7031343
Molecular FormulaC20H25N2OS+
Molecular Weight341.50 g/mol
Exact Mass341.17
IUPAC Name(3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCCc1ccc(N2C[C@@](O)(c3cccs3)[N+]3=C2CCCCC3)cc1
InChIInChI=1S/C20H25N2OS/c1-2-16-9-11-17(12-10-16)21-15-20(23,18-7-6-14-24-18)22-13-5-3-4-8-19(21)22/h6-7,9-12,14,23H,2-5,8,13,15H2,1H3/q+1/t20-/m1/s1
InChIKeySNGHUFBUGOMUNB-HXUWFJFHSA-N
XLogP3.96
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.96
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 (3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 7031343) is (3R)-1-(4-ethylphenyl)-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 (3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is CCc1ccc(N2C[C@@](O)(c3cccs3)[N+]3=C2CCCCC3)cc1.
What is the InChIKey of (3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is SNGHUFBUGOMUNB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N2OS/c1-2-16-9-11-17(12-10-16)21-15-20(23,18-7-6-14-24-18)22-13-5-3-4-8-19(21)22/h6-7,9-12,14,23H,2-5,8,13,15H2,1H3/q+1/t20-/m1/s1.
What are the key properties of (3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3R)-1-(4-ethylphenyl)-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 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethylphenyl)-3-thiophen-2-yl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 7031343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).