2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium

C26H31F6N2O4S2+ — CID 159423091

IUPAC2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium
SMILESCCCCC[N+]1(C)CCCCC1.[H]/N=C1\C2=Cc3ccccc3C2=CC(S(=O)(=O)C(F)(F)F)=C1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H7F6NO4S2.C11H24N/c16-14(17,18)27(23,24)11-6-9-8-4-2-1-3-7(8)5-10(9)12(22)13(11)28(25,26)15(19,20)21;1-3-4-6-9-12(2)10-7-5-8-11-12/h1-6,22H;3-11H2,1-2H3/q;+1/b22-12+;
InChIKeyLPZWKIDBDOUMGY-RSRKELGKSA-N
MW613.67 g/mol
LogP6.39
Rot. Bonds6

About 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium

2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium (PubChem CID 159423091) has the molecular formula C26H31F6N2O4S2+ and a molecular weight of 613.67 g/mol. Its IUPAC name is 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium.

Molecular Properties

Compound Name2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium
PubChem CID159423091
Molecular FormulaC26H31F6N2O4S2+
Molecular Weight613.67 g/mol
Exact Mass613.16
IUPAC Name2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium
SMILESCCCCC[N+]1(C)CCCCC1.[H]/N=C1\C2=Cc3ccccc3C2=CC(S(=O)(=O)C(F)(F)F)=C1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H7F6NO4S2.C11H24N/c16-14(17,18)27(23,24)11-6-9-8-4-2-1-3-7(8)5-10(9)12(22)13(11)28(25,26)15(19,20)21;1-3-4-6-9-12(2)10-7-5-8-11-12/h1-6,22H;3-11H2,1-2H3/q;+1/b22-12+;
InChIKeyLPZWKIDBDOUMGY-RSRKELGKSA-N
XLogP6.39
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)fluoren-1-imine;1-butyl-1-methylpyrrolidin-1-ium
CID 159241496
2,3-bis(1,1,2,2,2-pentafluoroethylsulfonyl)fluoren-1-imine;1,1-dimethylpiperidin-1-ium
CID 158451178
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
hept-2-ene;1-iminofluorene-2,3-dicarboxylic acid
CID 161480372
CID 175985522
CID 175985522
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium?
The IUPAC name of 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium (CID 159423091) is 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium.
What is the SMILES notation for 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium?
The canonical SMILES for 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium is CCCCC[N+]1(C)CCCCC1.[H]/N=C1\C2=Cc3ccccc3C2=CC(S(=O)(=O)C(F)(F)F)=C1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium?
The InChIKey is LPZWKIDBDOUMGY-RSRKELGKSA-N. The full InChI is InChI=1S/C15H7F6NO4S2.C11H24N/c16-14(17,18)27(23,24)11-6-9-8-4-2-1-3-7(8)5-10(9)12(22)13(11)28(25,26)15(19,20)21;1-3-4-6-9-12(2)10-7-5-8-11-12/h1-6,22H;3-11H2,1-2H3/q;+1/b22-12+;.
What are the key properties of 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium?
2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium has a molecular weight of 613.67 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(trifluoromethylsulfonyl)fluoren-1-imine;1-methyl-1-pentylpiperidin-1-ium is sourced from PubChem (CID 159423091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).