1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol

C23H29N2OS+ — CID 4048791

IUPAC1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCCCCc1ccc(N2C3=[N+](CCCS3)CC2(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H29N2OS/c1-3-4-6-19-9-13-21(14-10-19)25-22-24(15-5-16-27-22)17-23(25,26)20-11-7-18(2)8-12-20/h7-14,26H,3-6,15-17H2,1-2H3/q+1
InChIKeyGRQPNLXUMVAKQH-UHFFFAOYSA-N
MW381.57 g/mol
LogP4.51
Rot. Bonds5

About 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol

1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (PubChem CID 4048791) has the molecular formula C23H29N2OS+ and a molecular weight of 381.57 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
PubChem CID4048791
Molecular FormulaC23H29N2OS+
Molecular Weight381.57 g/mol
Exact Mass381.20
IUPAC Name1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
SMILESCCCCc1ccc(N2C3=[N+](CCCS3)CC2(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H29N2OS/c1-3-4-6-19-9-13-21(14-10-19)25-22-24(15-5-16-27-22)17-23(25,26)20-11-7-18(2)8-12-20/h7-14,26H,3-6,15-17H2,1-2H3/q+1
InChIKeyGRQPNLXUMVAKQH-UHFFFAOYSA-N
XLogP4.51
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 54.51
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-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The IUPAC name of 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol (CID 4048791) is 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol.
What is the SMILES notation for 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The canonical SMILES for 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is CCCCc1ccc(N2C3=[N+](CCCS3)CC2(O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
The InChIKey is GRQPNLXUMVAKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2OS/c1-3-4-6-19-9-13-21(14-10-19)25-22-24(15-5-16-27-22)17-23(25,26)20-11-7-18(2)8-12-20/h7-14,26H,3-6,15-17H2,1-2H3/q+1.
What are the key properties of 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol?
1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol has a molecular weight of 381.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-(4-methylphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol is sourced from PubChem (CID 4048791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).