phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate

C42H46N2O5S — CID 57171724

IUPACphenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate
SMILESCCCCN(c1ccc(S(=O)(=O)Oc2ccccc2)cc1)c1ccc2c(c1)C(c1ccccc1COCC)c1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C42H46N2O5S/c1-5-9-27-44(32-19-23-36(24-20-32)50(45,46)49-35-16-11-10-12-17-35)34-22-26-40-39(28-34)42(37-18-14-13-15-31(37)30-47-8-4)38-25-21-33(29-41(38)48-40)43(6-2)7-3/h10-26,28-29,42H,5-9,27,30H2,1-4H3
InChIKeyJDEDNUBNMBWUHI-UHFFFAOYSA-N
MW690.91 g/mol
LogP10.06
Rot. Bonds15

About phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate

phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate (PubChem CID 57171724) has the molecular formula C42H46N2O5S and a molecular weight of 690.91 g/mol. Its IUPAC name is phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namephenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate
PubChem CID57171724
Molecular FormulaC42H46N2O5S
Molecular Weight690.91 g/mol
Exact Mass690.31
IUPAC Namephenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate
SMILESCCCCN(c1ccc(S(=O)(=O)Oc2ccccc2)cc1)c1ccc2c(c1)C(c1ccccc1COCC)c1ccc(N(CC)CC)cc1O2
InChIInChI=1S/C42H46N2O5S/c1-5-9-27-44(32-19-23-36(24-20-32)50(45,46)49-35-16-11-10-12-17-35)34-22-26-40-39(28-34)42(37-18-14-13-15-31(37)30-47-8-4)38-25-21-33(29-41(38)48-40)43(6-2)7-3/h10-26,28-29,42H,5-9,27,30H2,1-4H3
InChIKeyJDEDNUBNMBWUHI-UHFFFAOYSA-N
XLogP10.06
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.91
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate?
The IUPAC name of phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate (CID 57171724) is phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate.
What is the SMILES notation for phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate?
The canonical SMILES for phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate is CCCCN(c1ccc(S(=O)(=O)Oc2ccccc2)cc1)c1ccc2c(c1)C(c1ccccc1COCC)c1ccc(N(CC)CC)cc1O2.
What is the InChIKey of phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate?
The InChIKey is JDEDNUBNMBWUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O5S/c1-5-9-27-44(32-19-23-36(24-20-32)50(45,46)49-35-16-11-10-12-17-35)34-22-26-40-39(28-34)42(37-18-14-13-15-31(37)30-47-8-4)38-25-21-33(29-41(38)48-40)43(6-2)7-3/h10-26,28-29,42H,5-9,27,30H2,1-4H3.
What are the key properties of phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate?
phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate has a molecular weight of 690.91 g/mol, XLogP of 10.06, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 57171724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).