bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride

C46H63Cl2N8O4S2+ — CID 126467867

About bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride

bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride (PubChem CID 126467867) has the molecular formula C46H63Cl2N8O4S2+ and a molecular weight of 927.10 g/mol. Its IUPAC name is bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride.

Molecular Properties

• Compound Name: bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride
• PubChem CID: 126467867
• Molecular Formula: C46H63Cl2N8O4S2+
• Molecular Weight: 927.10 g/mol
• Exact Mass: 925.38
• IUPAC Name: bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride
• SMILES: Cc1ncc(C[n+]2csc(CCOC(=O)C34CC5CC(CC(C5)C3)C4)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCOC(=O)C34CC5CC(CC(C5)C3)C4)c2C)c(N)n1.Cl.[Cl-]
• InChI: InChI=1S/2C23H31N4O2S.2ClH/c2*1-14-20(30-13-27(14)12-19-11-25-15(2)26-21(19)24)3-4-29-22(28)23-8-16-5-17(9-23)7-18(6-16)10-23;;/h2*11,13,16-18H,3-10,12H2,1-2H3,(H2,24,25,26);2*1H/q2*+1;;/p-1
• InChIKey: RFLJWHPATAMIOS-UHFFFAOYSA-M
• XLogP: 4.18
• TPSA: 163.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.10
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride?

The IUPAC name of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride (CID 126467867) is bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride.

What is the SMILES notation for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride?

The canonical SMILES for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride is Cc1ncc(C[n+]2csc(CCOC(=O)C34CC5CC(CC(C5)C3)C4)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCOC(=O)C34CC5CC(CC(C5)C3)C4)c2C)c(N)n1.Cl.[Cl-].

What is the InChIKey of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride?

The InChIKey is RFLJWHPATAMIOS-UHFFFAOYSA-M. The full InChI is InChI=1S/2C23H31N4O2S.2ClH/c2*1-14-20(30-13-27(14)12-19-11-25-15(2)26-21(19)24)3-4-29-22(28)23-8-16-5-17(9-23)7-18(6-16)10-23;;/h2*11,13,16-18H,3-10,12H2,1-2H3,(H2,24,25,26);2*1H/q2*+1;;/p-1.

What are the key properties of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride?

bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride has a molecular weight of 927.10 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride is sourced from PubChem (CID 126467867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).