1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium

C27H22F34N+ — CID 132520815

IUPAC1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC[N+]1(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C27H22F34N/c28-12(29,14(32,33)16(36,37)18(40,41)20(44,45)22(48,49)24(52,53)26(56,57)58)6-4-10-62(8-2-1-3-9-62)11-5-7-13(30,31)15(34,35)17(38,39)19(42,43)21(46,47)23(50,51)25(54,55)27(59,60)61/h1-11H2/q+1
InChIKeyWQZXMIZKSHWTAZ-UHFFFAOYSA-N
MW1006.41 g/mol
LogP13.57
Rot. Bonds20

About 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium

1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium (PubChem CID 132520815) has the molecular formula C27H22F34N+ and a molecular weight of 1006.41 g/mol. Its IUPAC name is 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium.

Molecular Properties

Compound Name1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium
PubChem CID132520815
Molecular FormulaC27H22F34N+
Molecular Weight1006.41 g/mol
Exact Mass1006.12
IUPAC Name1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC[N+]1(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C27H22F34N/c28-12(29,14(32,33)16(36,37)18(40,41)20(44,45)22(48,49)24(52,53)26(56,57)58)6-4-10-62(8-2-1-3-9-62)11-5-7-13(30,31)15(34,35)17(38,39)19(42,43)21(46,47)23(50,51)25(54,55)27(59,60)61/h1-11H2/q+1
InChIKeyWQZXMIZKSHWTAZ-UHFFFAOYSA-N
XLogP13.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.41
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)arsane
CID 173291179
4,4,5,5,6,6,7,7,8,8,8-undecafluorooctylcyclopropane
CID 171489426
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate
CID 101489240
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium?
The IUPAC name of 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium (CID 132520815) is 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium.
What is the SMILES notation for 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium?
The canonical SMILES for 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC[N+]1(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1.
What is the InChIKey of 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium?
The InChIKey is WQZXMIZKSHWTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F34N/c28-12(29,14(32,33)16(36,37)18(40,41)20(44,45)22(48,49)24(52,53)26(56,57)58)6-4-10-62(8-2-1-3-9-62)11-5-7-13(30,31)15(34,35)17(38,39)19(42,43)21(46,47)23(50,51)25(54,55)27(59,60)61/h1-11H2/q+1.
What are the key properties of 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium?
1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium has a molecular weight of 1006.41 g/mol, XLogP of 13.57, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)piperidin-1-ium is sourced from PubChem (CID 132520815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).