dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate

C45H83N2O6S+ — CID 10952977

About dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate

dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate (PubChem CID 10952977) has the molecular formula C45H83N2O6S+ and a molecular weight of 780.23 g/mol. Its IUPAC name is dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate
• PubChem CID: 10952977
• Molecular Formula: C45H83N2O6S+
• Molecular Weight: 780.23 g/mol
• Exact Mass: 779.60
• IUPAC Name: dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)CC[C@@H](NC(=O)C[n+]1csc(CCO)c1C)C(=O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H82N2O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-52-44(50)33-32-41(46-43(49)38-47-39-54-42(34-35-48)40(47)3)45(51)53-37-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39,41,48H,4-38H2,1-3H3/p+1/t41-/m1/s1
• InChIKey: ULSQGSWGLIWGKW-VQJSHJPSSA-O
• XLogP: 11.19
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.23
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate?

The IUPAC name of dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate (CID 10952977) is dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate.

What is the SMILES notation for dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate?

The canonical SMILES for dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate is CCCCCCCCCCCCCCCCOC(=O)CC[C@@H](NC(=O)C[n+]1csc(CCO)c1C)C(=O)OCCCCCCCCCCCCCCCC.

What is the InChIKey of dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate?

The InChIKey is ULSQGSWGLIWGKW-VQJSHJPSSA-O. The full InChI is InChI=1S/C45H82N2O6S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-52-44(50)33-32-41(46-43(49)38-47-39-54-42(34-35-48)40(47)3)45(51)53-37-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39,41,48H,4-38H2,1-3H3/p+1/t41-/m1/s1.

What are the key properties of dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate?

dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate has a molecular weight of 780.23 g/mol, XLogP of 11.19, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate is sourced from PubChem (CID 10952977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).