3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol

C27H45N4O9S+ — CID 59207801

About 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol

3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol (PubChem CID 59207801) has the molecular formula C27H45N4O9S+ and a molecular weight of 601.74 g/mol. Its IUPAC name is 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol
• PubChem CID: 59207801
• Molecular Formula: C27H45N4O9S+
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.29
• IUPAC Name: 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol
• SMILES: Cc1cc(N(CCOCCOCCOCC(O)CO)CCOCCOCC(O)CO)ccc1/N=N/c1scc[n+]1C
• InChI: InChI=1S/C27H45N4O9S/c1-22-17-23(3-4-26(22)28-29-27-30(2)7-16-41-27)31(6-9-37-12-14-39-20-24(34)18-32)5-8-36-10-11-38-13-15-40-21-25(35)19-33/h3-4,7,16-17,24-25,32-35H,5-6,8-15,18-21H2,1-2H3/q+1
• InChIKey: SMJDMDWSDSRYTA-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 158.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol?

The IUPAC name of 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol (CID 59207801) is 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol.

What is the SMILES notation for 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol?

The canonical SMILES for 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol is Cc1cc(N(CCOCCOCCOCC(O)CO)CCOCCOCC(O)CO)ccc1/N=N/c1scc[n+]1C.

What is the InChIKey of 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol?

The InChIKey is SMJDMDWSDSRYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N4O9S/c1-22-17-23(3-4-26(22)28-29-27-30(2)7-16-41-27)31(6-9-37-12-14-39-20-24(34)18-32)5-8-36-10-11-38-13-15-40-21-25(35)19-33/h3-4,7,16-17,24-25,32-35H,5-6,8-15,18-21H2,1-2H3/q+1.

What are the key properties of 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol?

3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol has a molecular weight of 601.74 g/mol, XLogP of 0.89, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol is sourced from PubChem (CID 59207801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).