1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol

C29H29F32N2O4+ — CID 123773045

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol
SMILESC[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCN(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C29H29F32N2O4/c1-63(7-13(65)9-67-11-17(36,37)21(44,45)25(52,53)29(60,61)27(56,57)23(48,49)19(40,41)15(32)33)4-2-62(3-5-63)6-12(64)8-66-10-16(34,35)20(42,43)24(50,51)28(58,59)26(54,55)22(46,47)18(38,39)14(30)31/h12-15,64-65H,2-11H2,1H3/q+1
InChIKeyWTVSOMPPIBBDKY-UHFFFAOYSA-N
MW1077.50 g/mol
LogP8.93
Rot. Bonds26

About 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol

1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol (PubChem CID 123773045) has the molecular formula C29H29F32N2O4+ and a molecular weight of 1077.50 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol
PubChem CID123773045
Molecular FormulaC29H29F32N2O4+
Molecular Weight1077.50 g/mol
Exact Mass1077.16
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol
SMILESC[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCN(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C29H29F32N2O4/c1-63(7-13(65)9-67-11-17(36,37)21(44,45)25(52,53)29(60,61)27(56,57)23(48,49)19(40,41)15(32)33)4-2-62(3-5-63)6-12(64)8-66-10-16(34,35)20(42,43)24(50,51)28(58,59)26(54,55)22(46,47)18(38,39)14(30)31/h12-15,64-65H,2-11H2,1H3/q+1
InChIKeyWTVSOMPPIBBDKY-UHFFFAOYSA-N
XLogP8.93
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.50
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol (CID 123773045) is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol is C[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CCN(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol?
The InChIKey is WTVSOMPPIBBDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F32N2O4/c1-63(7-13(65)9-67-11-17(36,37)21(44,45)25(52,53)29(60,61)27(56,57)23(48,49)19(40,41)15(32)33)4-2-62(3-5-63)6-12(64)8-66-10-16(34,35)20(42,43)24(50,51)28(58,59)26(54,55)22(46,47)18(38,39)14(30)31/h12-15,64-65H,2-11H2,1H3/q+1.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol?
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol has a molecular weight of 1077.50 g/mol, XLogP of 8.93, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-2-hydroxypropyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol is sourced from PubChem (CID 123773045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).