1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol

C48H48N6O2S — CID 59653627

About 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol

1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol (PubChem CID 59653627) has the molecular formula C48H48N6O2S and a molecular weight of 773.02 g/mol. Its IUPAC name is 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol.

Molecular Properties

• Compound Name: 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol
• PubChem CID: 59653627
• Molecular Formula: C48H48N6O2S
• Molecular Weight: 773.02 g/mol
• Exact Mass: 772.36
• IUPAC Name: 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol
• SMILES: CCn1c2ccccc2c2cc(/C=N/N(CC(O)CSCC(O)CN(/N=C/c3ccc4c(c3)c3ccccc3n4CC)c3ccccc3)c3ccccc3)ccc21
• InChI: InChI=1S/C48H48N6O2S/c1-3-51-45-21-13-11-19-41(45)43-27-35(23-25-47(43)51)29-49-53(37-15-7-5-8-16-37)31-39(55)33-57-34-40(56)32-54(38-17-9-6-10-18-38)50-30-36-24-26-48-44(28-36)42-20-12-14-22-46(42)52(48)4-2/h5-30,39-40,55-56H,3-4,31-34H2,1-2H3/b49-29+,50-30+
• InChIKey: FHAFTSHXYUXSPH-ZAPDOKAZSA-N
• XLogP: 9.78
• TPSA: 81.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.02
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol?

The IUPAC name of 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol (CID 59653627) is 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol.

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

The canonical SMILES for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol is CCn1c2ccccc2c2cc(/C=N/N(CC(O)CSCC(O)CN(/N=C/c3ccc4c(c3)c3ccccc3n4CC)c3ccccc3)c3ccccc3)ccc21.

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

The InChIKey is FHAFTSHXYUXSPH-ZAPDOKAZSA-N. The full InChI is InChI=1S/C48H48N6O2S/c1-3-51-45-21-13-11-19-41(45)43-27-35(23-25-47(43)51)29-49-53(37-15-7-5-8-16-37)31-39(55)33-57-34-40(56)32-54(38-17-9-6-10-18-38)50-30-36-24-26-48-44(28-36)42-20-12-14-22-46(42)52(48)4-2/h5-30,39-40,55-56H,3-4,31-34H2,1-2H3/b49-29+,50-30+.

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

1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol has a molecular weight of 773.02 g/mol, XLogP of 9.78, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-3-[3-(N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]anilino)-2-hydroxypropyl]sulfanylpropan-2-ol is sourced from PubChem (CID 59653627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).