dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

C30H60N2O10S2 — CID 174436141

About dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (PubChem CID 174436141) has the molecular formula C30H60N2O10S2 and a molecular weight of 672.95 g/mol. Its IUPAC name is dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
• PubChem CID: 174436141
• Molecular Formula: C30H60N2O10S2
• Molecular Weight: 672.95 g/mol
• Exact Mass: 672.37
• IUPAC Name: dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCCCOS(=O)(=O)O.CCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
• InChI: InChI=1S/C18H34N2O6S.C12H26O4S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);2-12H2,1H3,(H,13,14,15)/t9?,10-,11+,12?,13+,14-,15-,16-,18-;/m1./s1
• InChIKey: LTGLZVKUTGRPFJ-GQYOKNPUSA-N
• XLogP: 2.87
• TPSA: 186.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.95
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?

The IUPAC name of dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (CID 174436141) is dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

What is the SMILES notation for dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?

The canonical SMILES for dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is CCCCCCCCCCCCOS(=O)(=O)O.CCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.

What is the InChIKey of dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?

The InChIKey is LTGLZVKUTGRPFJ-GQYOKNPUSA-N. The full InChI is InChI=1S/C18H34N2O6S.C12H26O4S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);2-12H2,1H3,(H,13,14,15)/t9?,10-,11+,12?,13+,14-,15-,16-,18-;/m1./s1.

What are the key properties of dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?

dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide has a molecular weight of 672.95 g/mol, XLogP of 2.87, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl hydrogen sulfate;(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174436141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).