2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium

C42H56F34N6O2S2+2 — CID 101017265

IUPAC2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCNC(=O)NCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)NCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C42H54F34N6O2S2/c1-81(2,19-15-79-25(83)77-13-9-21-85-23-11-27(43,44)29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)17-7-5-6-8-18-82(3,4)20-16-80-26(84)78-14-10-22-86-24-12-28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h5-24H2,1-4H3,(H2-2,77,78,79,80,83,84)/p+2
InChIKeyWFLZDIWPWALBCN-UHFFFAOYSA-P
MW1387.02 g/mol
LogP14.34
Rot. Bonds39

About 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium

2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 101017265) has the molecular formula C42H56F34N6O2S2+2 and a molecular weight of 1387.02 g/mol. Its IUPAC name is 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium.

Molecular Properties

Compound Name2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium
PubChem CID101017265
Molecular FormulaC42H56F34N6O2S2+2
Molecular Weight1387.02 g/mol
Exact Mass1386.34
IUPAC Name2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCNC(=O)NCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)NCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C42H54F34N6O2S2/c1-81(2,19-15-79-25(83)77-13-9-21-85-23-11-27(43,44)29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)17-7-5-6-8-18-82(3,4)20-16-80-26(84)78-14-10-22-86-24-12-28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h5-24H2,1-4H3,(H2-2,77,78,79,80,83,84)/p+2
InChIKeyWFLZDIWPWALBCN-UHFFFAOYSA-P
XLogP14.34
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.02
LogP ≤ 514.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The IUPAC name of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium (CID 101017265) is 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium.
What is the SMILES notation for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The canonical SMILES for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium is C[N+](C)(CCCCCC[N+](C)(C)CCNC(=O)NCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)NCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The InChIKey is WFLZDIWPWALBCN-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H54F34N6O2S2/c1-81(2,19-15-79-25(83)77-13-9-21-85-23-11-27(43,44)29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)17-7-5-6-8-18-82(3,4)20-16-80-26(84)78-14-10-22-86-24-12-28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h5-24H2,1-4H3,(H2-2,77,78,79,80,83,84)/p+2.
What are the key properties of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium?
2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 1387.02 g/mol, XLogP of 14.34, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 101017265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).