3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol

C110H209F12N3O36S4 — CID 91228200

About 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol

3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol (PubChem CID 91228200) has the molecular formula C110H209F12N3O36S4 and a molecular weight of 2506.11 g/mol. Its IUPAC name is 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol
• PubChem CID: 91228200
• Molecular Formula: C110H209F12N3O36S4
• Molecular Weight: 2506.11 g/mol
• Exact Mass: 2504.33
• IUPAC Name: 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol
• SMILES: [H]/N=N/C(/C=N/C(COCC(COCCCSCCCCCCCCCC(F)(F)F)OCCCSCCCCCCCCCC(F)(F)F)COCC(COCCCSCCCCCCCCCC(F)(F)F)OCCCSCCCCCCCCCC(F)(F)F)COC(COC(CCC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO
• InChI: InChI=1S/C110H209F12N3O36S4/c111-107(112,113)35-21-13-5-1-9-17-25-43-162-47-29-39-142-73-100(154-41-31-49-164-45-27-19-11-3-7-15-23-37-109(117,118)119)75-146-62-90(63-147-76-101(155-42-32-50-165-46-28-20-12-4-8-16-24-38-110(120,121)122)74-143-40-30-48-163-44-26-18-10-2-6-14-22-36-108(114,115)116)124-51-89(125-123)64-156-105(84-157-99(34-33-88(60-144-65-91(134)52-126)61-145-66-92(135)53-127)83-158-102(77-148-67-93(136)54-128)78-149-68-94(137)55-129)85-161-106(86-159-103(79-150-69-95(138)56-130)80-151-70-96(139)57-131)87-160-104(81-152-71-97(140)58-132)82-153-72-98(141)59-133/h51,88-106,123,126-141H,1-50,52-87H2/b124-51+,125-123+
• InChIKey: SIZNFJPPTSFVPD-VUEOIJASSA-N
• XLogP: 12.55
• TPSA: 556.85 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Rotatable Bonds: 130
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.11
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol?

The IUPAC name of 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol (CID 91228200) is 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol.

What is the SMILES notation for 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol?

The canonical SMILES for 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol is [H]/N=N/C(/C=N/C(COCC(COCCCSCCCCCCCCCC(F)(F)F)OCCCSCCCCCCCCCC(F)(F)F)COCC(COCCCSCCCCCCCCCC(F)(F)F)OCCCSCCCCCCCCCC(F)(F)F)COC(COC(CCC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO.

What is the InChIKey of 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol?

The InChIKey is SIZNFJPPTSFVPD-VUEOIJASSA-N. The full InChI is InChI=1S/C110H209F12N3O36S4/c111-107(112,113)35-21-13-5-1-9-17-25-43-162-47-29-39-142-73-100(154-41-31-49-164-45-27-19-11-3-7-15-23-37-109(117,118)119)75-146-62-90(63-147-76-101(155-42-32-50-165-46-28-20-12-4-8-16-24-38-110(120,121)122)74-143-40-30-48-163-44-26-18-10-2-6-14-22-36-108(114,115)116)124-51-89(125-123)64-156-105(84-157-99(34-33-88(60-144-65-91(134)52-126)61-145-66-92(135)53-127)83-158-102(77-148-67-93(136)54-128)78-149-68-94(137)55-129)85-161-106(86-159-103(79-150-69-95(138)56-130)80-151-70-96(139)57-131)87-160-104(81-152-71-97(140)58-132)82-153-72-98(141)59-133/h51,88-106,123,126-141H,1-50,52-87H2/b124-51+,125-123+.

What are the key properties of 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol?

3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol has a molecular weight of 2506.11 g/mol, XLogP of 12.55, 130 rotatable bonds, 17 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1,3-bis[2,3-bis[3-(10,10,10-trifluorodecylsulfanyl)propoxy]propoxy]propan-2-ylimino]-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)hexoxy]propane-1,2-diol is sourced from PubChem (CID 91228200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).