sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide

C50H77ClF28N4NaO8S2+ — CID 162192131

IUPACsodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide
SMILESCC(CC(CC(CCS(=O)(=O)NCCCN(C)C)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F.CC(CC(CC(CCS(=O)(=O)NCCC[N+](C)(C)CC(=O)O)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F.O=C([O-])CCl.[Na+]
InChIInChI=1S/C25H38F14N2O4S.C23H36F14N2O2S.C2H3ClO2.Na/c1-16(12-21(27,28)15-22(29,30)14-20(2,26)25(37,38)39)10-18(24(34,35)36)11-17(23(31,32)33)6-9-46(44,45)40-7-5-8-41(3,4)13-19(42)43;1-15(12-19(25,26)14-20(27,28)13-18(2,24)23(35,36)37)10-17(22(32,33)34)11-16(21(29,30)31)6-9-42(40,41)38-7-5-8-39(3)4;3-1-2(4)5;/h16-18,40H,5-15H2,1-4H3;15-17,38H,5-14H2,1-4H3;1H2,(H,4,5);/q;;;+1
InChIKeyZQLDNUIYLCRXNV-UHFFFAOYSA-N
MW1516.71 g/mol
LogP11.08
Rot. Bonds39

About sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide

sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide (PubChem CID 162192131) has the molecular formula C50H77ClF28N4NaO8S2+ and a molecular weight of 1516.71 g/mol. Its IUPAC name is sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide.

Molecular Properties

Compound Namesodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide
PubChem CID162192131
Molecular FormulaC50H77ClF28N4NaO8S2+
Molecular Weight1516.71 g/mol
Exact Mass1515.43
IUPAC Namesodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide
SMILESCC(CC(CC(CCS(=O)(=O)NCCCN(C)C)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F.CC(CC(CC(CCS(=O)(=O)NCCC[N+](C)(C)CC(=O)O)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F.O=C([O-])CCl.[Na+]
InChIInChI=1S/C25H38F14N2O4S.C23H36F14N2O2S.C2H3ClO2.Na/c1-16(12-21(27,28)15-22(29,30)14-20(2,26)25(37,38)39)10-18(24(34,35)36)11-17(23(31,32)33)6-9-46(44,45)40-7-5-8-41(3,4)13-19(42)43;1-15(12-19(25,26)14-20(27,28)13-18(2,24)23(35,36)37)10-17(22(32,33)34)11-16(21(29,30)31)6-9-42(40,41)38-7-5-8-39(3)4;3-1-2(4)5;/h16-18,40H,5-15H2,1-4H3;15-17,38H,5-14H2,1-4H3;1H2,(H,4,5);/q;;;+1
InChIKeyZQLDNUIYLCRXNV-UHFFFAOYSA-N
XLogP11.08
TPSA173.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001516.71
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide with MolForge

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Related Compounds

carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
CID 58419012
sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate
CID 159202375
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
CID 58419097
carboxymethyl-dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azanium
CID 87159188
2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
CID 159285219
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
trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride
CID 161414341
N-[3-(dimethylamino)propyl]-4,4,4-trifluoro-3-[4-methyl-5-(1,1,3,3,5,6,6,6-octafluoro-5-methylhexyl)-2-(trifluoromethyl)cyclohexyl]butane-1-sulfonamide
CID 58419053
carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
CID 58901169
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azanium
CID 139596176
carboxymethyl-dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfonylamino)propyl]azanium
CID 139597261
2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid
CID 58918829

Frequently Asked Questions

What is the IUPAC name of sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide?
The IUPAC name of sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide (CID 162192131) is sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide.
What is the SMILES notation for sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide?
The canonical SMILES for sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide is CC(CC(CC(CCS(=O)(=O)NCCCN(C)C)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F.CC(CC(CC(CCS(=O)(=O)NCCC[N+](C)(C)CC(=O)O)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(F)CC(C)(F)C(F)(F)F.O=C([O-])CCl.[Na+].
What is the InChIKey of sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide?
The InChIKey is ZQLDNUIYLCRXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F14N2O4S.C23H36F14N2O2S.C2H3ClO2.Na/c1-16(12-21(27,28)15-22(29,30)14-20(2,26)25(37,38)39)10-18(24(34,35)36)11-17(23(31,32)33)6-9-46(44,45)40-7-5-8-41(3,4)13-19(42)43;1-15(12-19(25,26)14-20(27,28)13-18(2,24)23(35,36)37)10-17(22(32,33)34)11-16(21(29,30)31)6-9-42(40,41)38-7-5-8-39(3)4;3-1-2(4)5;/h16-18,40H,5-15H2,1-4H3;15-17,38H,5-14H2,1-4H3;1H2,(H,4,5);/q;;;+1.
What are the key properties of sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide?
sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide has a molecular weight of 1516.71 g/mol, XLogP of 11.08, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide is sourced from PubChem (CID 162192131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).