N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

C27H41F17N2O8S — CID 138396381

IUPACN-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILESCCN(CCCN(CCOCCOCCOC)CCOCCOCCOC)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
InChIInChI=1S/C27H41F17N2O8S/c1-4-46(7-5-6-45(8-10-51-16-18-53-14-12-49-2)9-11-52-17-19-54-15-13-50-3)55(47,48)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h4-19H2,1-3H3
InChIKeyUTHJNVIGBQDMRN-UHFFFAOYSA-N
MW876.66 g/mol
LogP5.66
Rot. Bonds31

About N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (PubChem CID 138396381) has the molecular formula C27H41F17N2O8S and a molecular weight of 876.66 g/mol. Its IUPAC name is N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
PubChem CID138396381
Molecular FormulaC27H41F17N2O8S
Molecular Weight876.66 g/mol
Exact Mass876.23
IUPAC NameN-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILESCCN(CCCN(CCOCCOCCOC)CCOCCOCCOC)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
InChIInChI=1S/C27H41F17N2O8S/c1-4-46(7-5-6-45(8-10-51-16-18-53-14-12-49-2)9-11-52-17-19-54-15-13-50-3)55(47,48)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h4-19H2,1-3H3
InChIKeyUTHJNVIGBQDMRN-UHFFFAOYSA-N
XLogP5.66
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The IUPAC name of N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (CID 138396381) is N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.
What is the SMILES notation for N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The canonical SMILES for N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is CCN(CCCN(CCOCCOCCOC)CCOCCOCCOC)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.
What is the InChIKey of N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The InChIKey is UTHJNVIGBQDMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F17N2O8S/c1-4-46(7-5-6-45(8-10-51-16-18-53-14-12-49-2)9-11-52-17-19-54-15-13-50-3)55(47,48)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h4-19H2,1-3H3.
What are the key properties of N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide has a molecular weight of 876.66 g/mol, XLogP of 5.66, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]propyl]-N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is sourced from PubChem (CID 138396381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).