sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene

C38H60ClF20N3NaO9S2- — CID 157106635

About sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene

sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene (PubChem CID 157106635) has the molecular formula C38H60ClF20N3NaO9S2- and a molecular weight of 1205.45 g/mol. Its IUPAC name is sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene.

Molecular Properties

• Compound Name: sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene
• PubChem CID: 157106635
• Molecular Formula: C38H60ClF20N3NaO9S2-
• Molecular Weight: 1205.45 g/mol
• Exact Mass: 1204.30
• IUPAC Name: sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene
• SMILES: C=CC.CC(C)(CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(=O)[O-].CCO.CN(C)CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.O=C([O-])CCl.[Na+]
• InChI: InChI=1S/C17H25F10NO4S.C14H22F10N2O2S.C3H6.C2H3ClO2.C2H6O.Na/c1-13(2,10-12(29)30)6-4-7-28-33(31,32)8-3-5-11(15(19,20)21)9-14(18,16(22,23)24)17(25,26)27;1-26(2)7-4-6-25-29(27,28)8-3-5-10(12(16,17)18)9-11(15,13(19,20)21)14(22,23)24;1-3-2;3-1-2(4)5;1-2-3;/h11,28H,3-10H2,1-2H3,(H,29,30);10,25H,3-9H2,1-2H3;3H,1H2,2H3;1H2,(H,4,5);3H,2H2,1H3;/q;;;;;+1/p-2
• InChIKey: AGJJYFZGEIHDRL-UHFFFAOYSA-L
• XLogP: 5.24
• TPSA: 196.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.45
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene?

The IUPAC name of sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene (CID 157106635) is sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene.

What is the SMILES notation for sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene?

The canonical SMILES for sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene is C=CC.CC(C)(CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(=O)[O-].CCO.CN(C)CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.O=C([O-])CCl.[Na+].

What is the InChIKey of sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene?

The InChIKey is AGJJYFZGEIHDRL-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H25F10NO4S.C14H22F10N2O2S.C3H6.C2H3ClO2.C2H6O.Na/c1-13(2,10-12(29)30)6-4-7-28-33(31,32)8-3-5-11(15(19,20)21)9-14(18,16(22,23)24)17(25,26)27;1-26(2)7-4-6-25-29(27,28)8-3-5-10(12(16,17)18)9-11(15,13(19,20)21)14(22,23)24;1-3-2;3-1-2(4)5;1-2-3;/h11,28H,3-10H2,1-2H3,(H,29,30);10,25H,3-9H2,1-2H3;3H,1H2,2H3;1H2,(H,4,5);3H,2H2,1H3;/q;;;;;+1/p-2.

What are the key properties of sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene?

sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene has a molecular weight of 1205.45 g/mol, XLogP of 5.24, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene is sourced from PubChem (CID 157106635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).