ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane

C30H52F3N3O4 — CID 171556949

About ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane

ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane (PubChem CID 171556949) has the molecular formula C30H52F3N3O4 and a molecular weight of 575.76 g/mol. Its IUPAC name is ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane.

Molecular Properties

• Compound Name: ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane
• PubChem CID: 171556949
• Molecular Formula: C30H52F3N3O4
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.39
• IUPAC Name: ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane
• SMILES: C=C/C(C)=C(/C=C\CC)\N=C(/C)C1OCC(O)C(O)C1Oc1cncc(C(F)(F)F)n1.CC.CC.CC.CCC
• InChI: InChI=1S/C21H26F3N3O4.C3H8.3C2H6/c1-5-7-8-14(12(3)6-2)26-13(4)19-20(18(29)15(28)11-30-19)31-17-10-25-9-16(27-17)21(22,23)24;1-3-2;3*1-2/h6-10,15,18-20,28-29H,2,5,11H2,1,3-4H3;3H2,1-2H3;3*1-2H3/b8-7-,14-12-,26-13+
• InChIKey: PFZQYWCOZFCDLM-HMVXTNRXSA-N
• XLogP: 7.75
• TPSA: 97.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane?

The IUPAC name of ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane (CID 171556949) is ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane.

What is the SMILES notation for ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane?

The canonical SMILES for ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane is C=C/C(C)=C(/C=C\CC)\N=C(/C)C1OCC(O)C(O)C1Oc1cncc(C(F)(F)F)n1.CC.CC.CC.CCC.

What is the InChIKey of ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane?

The InChIKey is PFZQYWCOZFCDLM-HMVXTNRXSA-N. The full InChI is InChI=1S/C21H26F3N3O4.C3H8.3C2H6/c1-5-7-8-14(12(3)6-2)26-13(4)19-20(18(29)15(28)11-30-19)31-17-10-25-9-16(27-17)21(22,23)24;1-3-2;3*1-2/h6-10,15,18-20,28-29H,2,5,11H2,1,3-4H3;3H2,1-2H3;3*1-2H3/b8-7-,14-12-,26-13+;;;;.

What are the key properties of ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane?

ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane has a molecular weight of 575.76 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-[C-methyl-N-[(3Z,5Z)-3-methylocta-1,3,5-trien-4-yl]carbonimidoyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol;propane is sourced from PubChem (CID 171556949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).