1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol

C25H41N4O5S+ — CID 59207757

IUPAC1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol
SMILESCC[n+]1ccsc1/N=N/c1ccc(N(CCOCC(C)O)CCOCC(C)OCC(C)O)cc1C
InChIInChI=1S/C25H41N4O5S/c1-6-28-11-14-35-25(28)27-26-24-8-7-23(15-19(24)2)29(9-12-32-16-20(3)30)10-13-33-18-22(5)34-17-21(4)31/h7-8,11,14-15,20-22,30-31H,6,9-10,12-13,16-18H2,1-5H3/q+1
InChIKeyPELHNBHDRHTEEM-UHFFFAOYSA-N
MW509.69 g/mol
LogP3.79
Rot. Bonds17

About 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol

1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol (PubChem CID 59207757) has the molecular formula C25H41N4O5S+ and a molecular weight of 509.69 g/mol. Its IUPAC name is 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol
PubChem CID59207757
Molecular FormulaC25H41N4O5S+
Molecular Weight509.69 g/mol
Exact Mass509.28
IUPAC Name1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol
SMILESCC[n+]1ccsc1/N=N/c1ccc(N(CCOCC(C)O)CCOCC(C)OCC(C)O)cc1C
InChIInChI=1S/C25H41N4O5S/c1-6-28-11-14-35-25(28)27-26-24-8-7-23(15-19(24)2)29(9-12-32-16-20(3)30)10-13-33-18-22(5)34-17-21(4)31/h7-8,11,14-15,20-22,30-31H,6,9-10,12-13,16-18H2,1-5H3/q+1
InChIKeyPELHNBHDRHTEEM-UHFFFAOYSA-N
XLogP3.79
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol?
The IUPAC name of 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol (CID 59207757) is 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol.
What is the SMILES notation for 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol?
The canonical SMILES for 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol is CC[n+]1ccsc1/N=N/c1ccc(N(CCOCC(C)O)CCOCC(C)OCC(C)O)cc1C.
What is the InChIKey of 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol?
The InChIKey is PELHNBHDRHTEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N4O5S/c1-6-28-11-14-35-25(28)27-26-24-8-7-23(15-19(24)2)29(9-12-32-16-20(3)30)10-13-33-18-22(5)34-17-21(4)31/h7-8,11,14-15,20-22,30-31H,6,9-10,12-13,16-18H2,1-5H3/q+1.
What are the key properties of 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol?
1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol has a molecular weight of 509.69 g/mol, XLogP of 3.79, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-[2-[2-(2-hydroxypropoxy)propoxy]ethyl]-3-methylanilino]ethoxy]propan-2-ol is sourced from PubChem (CID 59207757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).