[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate

C24H26N2O8S — CID 71749248

IUPAC[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate
SMILESCOc1cc(OS(=O)(=O)O)ccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C24H26N2O8S/c1-31-23-13-17(34-35(28,29)30)9-10-21(23)32-12-11-25-14-16(27)15-33-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,16,25-27H,11-12,14-15H2,1H3,(H,28,29,30)
InChIKeyFMLIWSROQXGZRD-UHFFFAOYSA-N
MW502.55 g/mol
LogP2.92
Rot. Bonds12

About [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate

[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate (PubChem CID 71749248) has the molecular formula C24H26N2O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate
PubChem CID71749248
Molecular FormulaC24H26N2O8S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate
SMILESCOc1cc(OS(=O)(=O)O)ccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C24H26N2O8S/c1-31-23-13-17(34-35(28,29)30)9-10-21(23)32-12-11-25-14-16(27)15-33-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,16,25-27H,11-12,14-15H2,1H3,(H,28,29,30)
InChIKeyFMLIWSROQXGZRD-UHFFFAOYSA-N
XLogP2.92
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate?
The IUPAC name of [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate (CID 71749248) is [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate.
What is the SMILES notation for [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate?
The canonical SMILES for [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate is COc1cc(OS(=O)(=O)O)ccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.
What is the InChIKey of [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate?
The InChIKey is FMLIWSROQXGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8S/c1-31-23-13-17(34-35(28,29)30)9-10-21(23)32-12-11-25-14-16(27)15-33-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,16,25-27H,11-12,14-15H2,1H3,(H,28,29,30).
What are the key properties of [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate?
[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate has a molecular weight of 502.55 g/mol, XLogP of 2.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenyl] hydrogen sulfate is sourced from PubChem (CID 71749248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).