2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol

C30H51N4O5S+ — CID 58019301

IUPAC2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol
SMILESCCCCOCC(C)CN(CC(COCCCC)OCCOCCO)c1ccc(/N=N/c2scc[n+]2C)c(C)c1
InChIInChI=1S/C30H51N4O5S/c1-6-8-14-37-23-25(3)21-34(22-28(24-38-15-9-7-2)39-18-17-36-16-13-35)27-10-11-29(26(4)20-27)31-32-30-33(5)12-19-40-30/h10-12,19-20,25,28,35H,6-9,13-18,21-24H2,1-5H3/q+1
InChIKeyXPZUHLDLGCTJDC-UHFFFAOYSA-N
MW579.83 g/mol
LogP5.77
Rot. Bonds23

About 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol

2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol (PubChem CID 58019301) has the molecular formula C30H51N4O5S+ and a molecular weight of 579.83 g/mol. Its IUPAC name is 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol
PubChem CID58019301
Molecular FormulaC30H51N4O5S+
Molecular Weight579.83 g/mol
Exact Mass579.36
IUPAC Name2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol
SMILESCCCCOCC(C)CN(CC(COCCCC)OCCOCCO)c1ccc(/N=N/c2scc[n+]2C)c(C)c1
InChIInChI=1S/C30H51N4O5S/c1-6-8-14-37-23-25(3)21-34(22-28(24-38-15-9-7-2)39-18-17-36-16-13-35)27-10-11-29(26(4)20-27)31-32-30-33(5)12-19-40-30/h10-12,19-20,25,28,35H,6-9,13-18,21-24H2,1-5H3/q+1
InChIKeyXPZUHLDLGCTJDC-UHFFFAOYSA-N
XLogP5.77
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 55.77
H-Bond Donors ≤ 51
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 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol?
The IUPAC name of 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol (CID 58019301) is 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol.
What is the SMILES notation for 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol?
The canonical SMILES for 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol is CCCCOCC(C)CN(CC(COCCCC)OCCOCCO)c1ccc(/N=N/c2scc[n+]2C)c(C)c1.
What is the InChIKey of 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol?
The InChIKey is XPZUHLDLGCTJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N4O5S/c1-6-8-14-37-23-25(3)21-34(22-28(24-38-15-9-7-2)39-18-17-36-16-13-35)27-10-11-29(26(4)20-27)31-32-30-33(5)12-19-40-30/h10-12,19-20,25,28,35H,6-9,13-18,21-24H2,1-5H3/q+1.
What are the key properties of 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol?
2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol has a molecular weight of 579.83 g/mol, XLogP of 5.77, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-butoxy-3-[N-(3-butoxy-2-methylpropyl)-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propan-2-yl]oxyethoxy]ethanol is sourced from PubChem (CID 58019301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).