[9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C51H56ClN4O8S2+ — CID 158268267

IUPAC[9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)CCCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(C)cc45)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C51H55ClN4O8S2/c1-7-54(8-2)37-19-22-40-46(29-37)64-47-30-38(55(9-3)10-4)20-23-41(47)50(40)42-24-21-39(31-48(42)66(61,62)63)65(59,60)27-13-11-12-26-53-49(57)32-43-34(6)56(45-25-14-33(5)28-44(43)45)51(58)35-15-17-36(52)18-16-35/h14-25,28-31H,7-13,26-27,32H2,1-6H3,(H-,53,57,61,62,63)/p+1
InChIKeyGISKUELOSPHCRP-UHFFFAOYSA-O
MW952.62 g/mol
LogP9.33
Rot. Bonds17

About [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 158268267) has the molecular formula C51H56ClN4O8S2+ and a molecular weight of 952.62 g/mol. Its IUPAC name is [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID158268267
Molecular FormulaC51H56ClN4O8S2+
Molecular Weight952.62 g/mol
Exact Mass951.32
IUPAC Name[9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)CCCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(C)cc45)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C51H55ClN4O8S2/c1-7-54(8-2)37-19-22-40-46(29-37)64-47-30-38(55(9-3)10-4)20-23-41(47)50(40)42-24-21-39(31-48(42)66(61,62)63)65(59,60)27-13-11-12-26-53-49(57)32-43-34(6)56(45-25-14-33(5)28-44(43)45)51(58)35-15-17-36(52)18-16-35/h14-25,28-31H,7-13,26-27,32H2,1-6H3,(H-,53,57,61,62,63)/p+1
InChIKeyGISKUELOSPHCRP-UHFFFAOYSA-O
XLogP9.33
TPSA159.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.62
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 158163410
[7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride
CID 71665220
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
CID 54591344
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 132915782
[9-[2-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-4-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 45271211
[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
CID 87584363
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate
CID 54591269

Frequently Asked Questions

What is the IUPAC name of [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 158268267) is [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)CCCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(C)cc45)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is GISKUELOSPHCRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H55ClN4O8S2/c1-7-54(8-2)37-19-22-40-46(29-37)64-47-30-38(55(9-3)10-4)20-23-41(47)50(40)42-24-21-39(31-48(42)66(61,62)63)65(59,60)27-13-11-12-26-53-49(57)32-43-34(6)56(45-25-14-33(5)28-44(43)45)51(58)35-15-17-36(52)18-16-35/h14-25,28-31H,7-13,26-27,32H2,1-6H3,(H-,53,57,61,62,63)/p+1.
What are the key properties of [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 952.62 g/mol, XLogP of 9.33, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 158268267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).