1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol

C54H52N6O4 — CID 12023188

About 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol

1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 12023188) has the molecular formula C54H52N6O4 and a molecular weight of 849.05 g/mol. Its IUPAC name is 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
• PubChem CID: 12023188
• Molecular Formula: C54H52N6O4
• Molecular Weight: 849.05 g/mol
• Exact Mass: 848.41
• IUPAC Name: 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
• SMILES: CCn1c2ccccc2c2cc(/C=N/N(CC(O)COc3cccc(OCC(O)CN(/N=C/c4ccc5c(c4)c4ccccc4n5CC)c4ccccc4)c3)c3ccccc3)ccc21
• InChI: InChI=1S/C54H52N6O4/c1-3-57-51-24-13-11-22-47(51)49-30-39(26-28-53(49)57)33-55-59(41-16-7-5-8-17-41)35-43(61)37-63-45-20-15-21-46(32-45)64-38-44(62)36-60(42-18-9-6-10-19-42)56-34-40-27-29-54-50(31-40)48-23-12-14-25-52(48)58(54)4-2/h5-34,43-44,61-62H,3-4,35-38H2,1-2H3/b55-33+,56-34+
• InChIKey: QZNITMXYFVHRFI-JPCJTSISSA-N
• XLogP: 10.50
• TPSA: 99.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.05
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?

The IUPAC name of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol (CID 12023188) is 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?

The canonical SMILES for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol is CCn1c2ccccc2c2cc(/C=N/N(CC(O)COc3cccc(OCC(O)CN(/N=C/c4ccc5c(c4)c4ccccc4n5CC)c4ccccc4)c3)c3ccccc3)ccc21.

What is the InChIKey of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?

The InChIKey is QZNITMXYFVHRFI-JPCJTSISSA-N. The full InChI is InChI=1S/C54H52N6O4/c1-3-57-51-24-13-11-22-47(51)49-30-39(26-28-53(49)57)33-55-59(41-16-7-5-8-17-41)35-43(61)37-63-45-20-15-21-46(32-45)64-38-44(62)36-60(42-18-9-6-10-19-42)56-34-40-27-29-54-50(31-40)48-23-12-14-25-52(48)58(54)4-2/h5-34,43-44,61-62H,3-4,35-38H2,1-2H3/b55-33+,56-34+.

What are the key properties of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?

1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol has a molecular weight of 849.05 g/mol, XLogP of 10.50, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 12023188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).