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

C24H26N2O8S — CID 71749246

IUPAC[3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate
SMILESCOc1ccc(OS(=O)(=O)O)cc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C24H26N2O8S/c1-31-21-10-9-17(34-35(28,29)30)13-23(21)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)
InChIKeyYOIFXDJMLPGVMJ-UHFFFAOYSA-N
MW502.55 g/mol
LogP2.92
Rot. Bonds12

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

[3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate (PubChem CID 71749246) has the molecular formula C24H26N2O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate
PubChem CID71749246
Molecular FormulaC24H26N2O8S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Name[3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate
SMILESCOc1ccc(OS(=O)(=O)O)cc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C24H26N2O8S/c1-31-21-10-9-17(34-35(28,29)30)13-23(21)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)
InChIKeyYOIFXDJMLPGVMJ-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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Related Compounds

Carvedilol
CID 2585
Carazolol
CID 71739
4-(2-((3-(9H-Carbazol-4-yloxy)-2-hydroxypropyl)amino)ethoxy)-3-methoxyphenol
CID 4572774
(-)-Carvedilol
CID 185395
Desmethylcarvedilol
CID 155763
Carvedilol, (+)-
CID 185394
5'-Hydroxyphenyl Carvedilol
CID 4181439
SB 211475
CID 127014
Carvedilol Phosphate
CID 11954344
3,3'-(2-(2-Methoxyphenoxy)ethylazanediyl)bis(1-(9H-carbazol-4-yloxy)propan-2-ol)
CID 20631713
4-(2-Hydroxy-3-tert-butylaminopropoxy)-2-methylindole
CID 152662
4-(9H-carbazol-4-yloxy)-1-[2-(2-methoxyphenoxy)ethylamino]butan-2-ol
CID 71158523

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate?
The IUPAC name of [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate (CID 71749246) is [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate.
What is the SMILES notation for [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate?
The canonical SMILES for [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate is COc1ccc(OS(=O)(=O)O)cc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.
What is the InChIKey of [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate?
The InChIKey is YOIFXDJMLPGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8S/c1-31-21-10-9-17(34-35(28,29)30)13-23(21)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 [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate?
[3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-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 [3-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenyl] hydrogen sulfate is sourced from PubChem (CID 71749246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).