3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol

C93H187N3O36S4 — CID 91068341

About 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol (PubChem CID 91068341) has the molecular formula C93H187N3O36S4 and a molecular weight of 2051.77 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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol
• PubChem CID: 91068341
• Molecular Formula: C93H187N3O36S4
• Molecular Weight: 2051.77 g/mol
• Exact Mass: 2050.18
• IUPAC Name: 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol
• SMILES: [H]/N=N/C(/C=N/C(COCC(COCCCSCCC)OCCCSCCCC)COCC(COCCCSCCCCCCCCC)OCCCSCCCCCC)COC(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)COC(C)(CCC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO
• InChI: InChI=1S/C93H187N3O36S4/c1-6-10-13-15-16-17-19-33-135-35-21-27-114-61-87(126-29-23-37-136-32-18-14-11-7-2)63-118-50-77(49-117-62-86(60-113-26-20-34-133-30-9-4)125-28-22-36-134-31-12-8-3)95-38-76(96-94)51-127-92(72-130-91(70-128-88(64-119-54-80(107)41-99)65-120-55-81(108)42-100)71-129-89(66-121-56-82(109)43-101)67-122-57-83(110)44-102)73-132-93(5,25-24-75(47-115-52-78(105)39-97)48-116-53-79(106)40-98)74-131-90(68-123-58-84(111)45-103)69-124-59-85(112)46-104/h38,75-92,94,97-112H,6-37,39-74H2,1-5H3/b95-38+,96-94+
• InChIKey: JJADJLGKDIWZBV-JQZPPYSTSA-N
• XLogP: 3.75
• TPSA: 556.85 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 43
• Rotatable Bonds: 112
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.77
LogP ≤ 5	3.75
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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol (CID 91068341) is 3-[5-[3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-[3-[1-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol is [H]/N=N/C(/C=N/C(COCC(COCCCSCCC)OCCCSCCCC)COCC(COCCCSCCCCCCCCC)OCCCSCCCCCC)COC(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)COC(C)(CCC(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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol?

The InChIKey is JJADJLGKDIWZBV-JQZPPYSTSA-N. The full InChI is InChI=1S/C93H187N3O36S4/c1-6-10-13-15-16-17-19-33-135-35-21-27-114-61-87(126-29-23-37-136-32-18-14-11-7-2)63-118-50-77(49-117-62-86(60-113-26-20-34-133-30-9-4)125-28-22-36-134-31-12-8-3)95-38-76(96-94)51-127-92(72-130-91(70-128-88(64-119-54-80(107)41-99)65-120-55-81(108)42-100)71-129-89(66-121-56-82(109)43-101)67-122-57-83(110)44-102)73-132-93(5,25-24-75(47-115-52-78(105)39-97)48-116-53-79(106)40-98)74-131-90(68-123-58-84(111)45-103)69-124-59-85(112)46-104/h38,75-92,94,97-112H,6-37,39-74H2,1-5H3/b95-38+,96-94+.

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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol has a molecular weight of 2051.77 g/mol, XLogP of 3.75, 112 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-[2-(3-butylsulfanylpropoxy)-3-(3-propylsulfanylpropoxy)propoxy]-3-[2-(3-hexylsulfanylpropoxy)-3-(3-nonylsulfanylpropoxy)propoxy]propan-2-yl]imino-2-diazenylpropoxy]propoxy]-6-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-(2,3-dihydroxypropoxymethyl)-5-methylhexoxy]propane-1,2-diol is sourced from PubChem (CID 91068341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).