1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium

C28H38F6NO4S2+ — CID 162080939

IUPAC1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium
SMILESCCCCCCCCC[N+](C)(C)CC.O=S(=O)(c1ccc2c(c1S(=O)(=O)C(F)(F)F)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C15H8F6O4S2.C13H30N/c16-14(17,18)26(22,23)12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)27(24,25)15(19,20)21;1-5-7-8-9-10-11-12-13-14(3,4)6-2/h1-6H,7H2;5-13H2,1-4H3/q;+1
InChIKeyZCIGNUPWACTAPR-UHFFFAOYSA-N
MW630.74 g/mol
LogP7.68
Rot. Bonds11

About 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium

1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium (PubChem CID 162080939) has the molecular formula C28H38F6NO4S2+ and a molecular weight of 630.74 g/mol. Its IUPAC name is 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium.

Molecular Properties

Compound Name1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium
PubChem CID162080939
Molecular FormulaC28H38F6NO4S2+
Molecular Weight630.74 g/mol
Exact Mass630.21
IUPAC Name1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium
SMILESCCCCCCCCC[N+](C)(C)CC.O=S(=O)(c1ccc2c(c1S(=O)(=O)C(F)(F)F)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C15H8F6O4S2.C13H30N/c16-14(17,18)26(22,23)12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)27(24,25)15(19,20)21;1-5-7-8-9-10-11-12-13-14(3,4)6-2/h1-6H,7H2;5-13H2,1-4H3/q;+1
InChIKeyZCIGNUPWACTAPR-UHFFFAOYSA-N
XLogP7.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium
CID 159128401
9H-fluorene-1,2-disulfonic acid
CID 22770255
9H-fluorene;henicosane
CID 174789372
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
bis(trifluoromethylsulfonyl)phosphane;ethyl-hexyl-dimethylazanium
CID 162622861
1-tert-butyl-2-decyl-9H-fluorene
CID 160798357
ethyl-dimethyl-octadecylazanium;sulfuric acid
CID 90169369
1-(9H-fluoren-1-yl)hexadecan-1-one
CID 139905434
dodecyl-ethyl-dimethylazanium;methanesulfonic acid
CID 87724332
bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-pentylazanium
CID 140912340
1,2-dihexyl-9H-fluorene
CID 22141601
[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
CID 76679356

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium?
The IUPAC name of 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium (CID 162080939) is 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium.
What is the SMILES notation for 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium?
The canonical SMILES for 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium is CCCCCCCCC[N+](C)(C)CC.O=S(=O)(c1ccc2c(c1S(=O)(=O)C(F)(F)F)Cc1ccccc1-2)C(F)(F)F.
What is the InChIKey of 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium?
The InChIKey is ZCIGNUPWACTAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O4S2.C13H30N/c16-14(17,18)26(22,23)12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)27(24,25)15(19,20)21;1-5-7-8-9-10-11-12-13-14(3,4)6-2/h1-6H,7H2;5-13H2,1-4H3/q;+1.
What are the key properties of 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium?
1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium has a molecular weight of 630.74 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;ethyl-dimethyl-nonylazanium is sourced from PubChem (CID 162080939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).