sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate

C16H18F17N2NaO6S2 — CID 23674302

About sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate

sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate (PubChem CID 23674302) has the molecular formula C16H18F17N2NaO6S2 and a molecular weight of 744.42 g/mol. Its IUPAC name is sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate
• PubChem CID: 23674302
• Molecular Formula: C16H18F17N2NaO6S2
• Molecular Weight: 744.42 g/mol
• Exact Mass: 744.02
• IUPAC Name: sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate
• SMILES: CN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
• InChI: InChI=1S/C16H19F17N2O6S2.Na/c1-34(2)4-3-5-35(6-8(36)7-42(37,38)39)43(40,41)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31;/h8,36H,3-7H2,1-2H3,(H,37,38,39);/q;+1/p-1
• InChIKey: WALPFEROPZNJCB-UHFFFAOYSA-M
• XLogP: 0.45
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.42
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?

The IUPAC name of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate (CID 23674302) is sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate.

What is the SMILES notation for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?

The canonical SMILES for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate is CN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].

What is the InChIKey of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?

The InChIKey is WALPFEROPZNJCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19F17N2O6S2.Na/c1-34(2)4-3-5-35(6-8(36)7-42(37,38)39)43(40,41)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31;/h8,36H,3-7H2,1-2H3,(H,37,38,39);/q;+1/p-1.

What are the key properties of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate?

sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate has a molecular weight of 744.42 g/mol, XLogP of 0.45, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 23674302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).