1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol

C58H112N2O4 — CID 155231485

IUPAC1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCOCC(O)CNc1ccc(NCC(O)COCCCCCCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C58H112N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-63-53-57(61)51-59-55-45-47-56(48-46-55)60-52-58(62)54-64-50-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-48,57-62H,3-44,49-54H2,1-2H3
InChIKeyURSALXOBAPLGMO-UHFFFAOYSA-N
MW901.54 g/mol
LogP17.69
Rot. Bonds54

About 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol

1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol (PubChem CID 155231485) has the molecular formula C58H112N2O4 and a molecular weight of 901.54 g/mol. Its IUPAC name is 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
PubChem CID155231485
Molecular FormulaC58H112N2O4
Molecular Weight901.54 g/mol
Exact Mass900.86
IUPAC Name1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCOCC(O)CNc1ccc(NCC(O)COCCCCCCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C58H112N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-63-53-57(61)51-59-55-45-47-56(48-46-55)60-52-58(62)54-64-50-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-48,57-62H,3-44,49-54H2,1-2H3
InChIKeyURSALXOBAPLGMO-UHFFFAOYSA-N
XLogP17.69
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.54
LogP ≤ 517.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
1-hexoxy-3-(4-propan-2-ylanilino)propan-2-ol
CID 60896579
1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 60898444
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
CID 107262488
1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol
CID 3023127
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
1-(2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60898941
1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol
CID 155231365
2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol
CID 155231458
1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
CID 107262463
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol?
The IUPAC name of 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol (CID 155231485) is 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol.
What is the SMILES notation for 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol?
The canonical SMILES for 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol is CCCCCCCCCCCCCCCCCCCCCCCOCC(O)CNc1ccc(NCC(O)COCCCCCCCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol?
The InChIKey is URSALXOBAPLGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-49-63-53-57(61)51-59-55-45-47-56(48-46-55)60-52-58(62)54-64-50-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-48,57-62H,3-44,49-54H2,1-2H3.
What are the key properties of 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol?
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol has a molecular weight of 901.54 g/mol, XLogP of 17.69, 54 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol is sourced from PubChem (CID 155231485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).