carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium

C25H36F17N2O4S+ — CID 58419012

IUPACcarboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
SMILESCC(F)(CC(F)(F)CC(F)(F)CC(CC(CC(CCS(=O)(=O)NCCC[N+](C)(C)CC(=O)O)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H35F17N2O4S/c1-19(26,25(40,41)42)13-21(29,30)14-20(27,28)11-17(24(37,38)39)10-16(23(34,35)36)9-15(22(31,32)33)5-8-49(47,48)43-6-4-7-44(2,3)12-18(45)46/h15-17,43H,4-14H2,1-3H3/p+1
InChIKeyITVCTFKCDDNBEQ-UHFFFAOYSA-O
MW783.61 g/mol
LogP7.89
Rot. Bonds20

About carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium

carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium (PubChem CID 58419012) has the molecular formula C25H36F17N2O4S+ and a molecular weight of 783.61 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
PubChem CID58419012
Molecular FormulaC25H36F17N2O4S+
Molecular Weight783.61 g/mol
Exact Mass783.21
IUPAC Namecarboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
SMILESCC(F)(CC(F)(F)CC(F)(F)CC(CC(CC(CCS(=O)(=O)NCCC[N+](C)(C)CC(=O)O)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H35F17N2O4S/c1-19(26,25(40,41)42)13-21(29,30)14-20(27,28)11-17(24(37,38)39)10-16(23(34,35)36)9-15(22(31,32)33)5-8-49(47,48)43-6-4-7-44(2,3)12-18(45)46/h15-17,43H,4-14H2,1-3H3/p+1
InChIKeyITVCTFKCDDNBEQ-UHFFFAOYSA-O
XLogP7.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.61
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
carboxymethyl-dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azanium
CID 87159188
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
CID 58419097
trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride
CID 161414341
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-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
CID 159285219
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
N,N-dimethyl-3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propan-1-amine oxide;methane;trimethyl-[3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propyl]azanium;chloride
CID 158612134
9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-sulfonyl chloride
CID 59721658
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azanium
CID 14496536

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium?
The IUPAC name of 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) is carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium is CC(F)(CC(F)(F)CC(F)(F)CC(CC(CC(CCS(=O)(=O)NCCC[N+](C)(C)CC(=O)O)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium?
The InChIKey is ITVCTFKCDDNBEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35F17N2O4S/c1-19(26,25(40,41)42)13-21(29,30)14-20(27,28)11-17(24(37,38)39)10-16(23(34,35)36)9-15(22(31,32)33)5-8-49(47,48)43-6-4-7-44(2,3)12-18(45)46/h15-17,43H,4-14H2,1-3H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium?
carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium has a molecular weight of 783.61 g/mol, XLogP of 7.89, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium is sourced from PubChem (CID 58419012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).