disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate

C61H53ClN4Na2O17S3 — CID 159255364

IUPACdisodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate
SMILESCc1[c-]c(C)c(Nc2ccc3c(-c4ccccc4S(=O)(=O)[O-])c4cc/c(=[NH+]\c5c(C)c(NC(=O)Oc6ccccc6)c(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1NC(=O)Oc1ccccc1.O=C(Cl)Oc1ccccc1.O=S(=O)=O.[2H]CC(C)=O.[Na+].[Na+]
InChIInChI=1S/C51H43N4O11S2.C7H5ClO2.C3H6O.2Na.O3S/c1-28-25-29(2)46(54-50(56)64-36-15-9-7-10-16-36)30(3)45(28)52-34-21-23-38-41(26-34)66-42-27-35(22-24-39(42)44(38)40-19-13-14-20-43(40)67(58,59)60)53-47-31(4)48(33(6)49(32(47)5)68(61,62)63)55-51(57)65-37-17-11-8-12-18-37;8-7(9)10-6-4-2-1-3-5-6;1-3(2)4;;;1-4(2)3/h7-24,26-27,52H,1-6H3,(H,54,56)(H,55,57)(H,58,59,60)(H,61,62,63);1-5H;1-2H3;;;/q-1;;;2*+1;/p-1/b53-35+;;;;;/i;;1D;;;
InChIKeyDYQSEWVBHUQCLD-RWYWWYERSA-M
MW1292.75 g/mol
LogP4.97
Rot. Bonds12

About disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate

disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate (PubChem CID 159255364) has the molecular formula C61H53ClN4Na2O17S3 and a molecular weight of 1292.75 g/mol. Its IUPAC name is disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate
PubChem CID159255364
Molecular FormulaC61H53ClN4Na2O17S3
Molecular Weight1292.75 g/mol
Exact Mass1291.21
IUPAC Namedisodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate
SMILESCc1[c-]c(C)c(Nc2ccc3c(-c4ccccc4S(=O)(=O)[O-])c4cc/c(=[NH+]\c5c(C)c(NC(=O)Oc6ccccc6)c(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1NC(=O)Oc1ccccc1.O=C(Cl)Oc1ccccc1.O=S(=O)=O.[2H]CC(C)=O.[Na+].[Na+]
InChIInChI=1S/C51H43N4O11S2.C7H5ClO2.C3H6O.2Na.O3S/c1-28-25-29(2)46(54-50(56)64-36-15-9-7-10-16-36)30(3)45(28)52-34-21-23-38-41(26-34)66-42-27-35(22-24-39(42)44(38)40-19-13-14-20-43(40)67(58,59)60)53-47-31(4)48(33(6)49(32(47)5)68(61,62)63)55-51(57)65-37-17-11-8-12-18-37;8-7(9)10-6-4-2-1-3-5-6;1-3(2)4;;;1-4(2)3/h7-24,26-27,52H,1-6H3,(H,54,56)(H,55,57)(H,58,59,60)(H,61,62,63);1-5H;1-2H3;;;/q-1;;;2*+1;/p-1/b53-35+;;;;;/i;;1D;;;
InChIKeyDYQSEWVBHUQCLD-RWYWWYERSA-M
XLogP4.97
TPSA324.78 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.75
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate with MolForge

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Related Compounds

4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140720549
2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
CID 140891451
2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
CID 59576177
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140711201
2-[(3Z)-3-aminoazaniumylidene-6-(hydroxymethyl)xanthen-9-yl]benzenesulfonate
CID 140732068
sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 23693576
[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140765392
[4-[2-(2,2-dimethylbutanoyloxy)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
CID 140720540

Frequently Asked Questions

What is the IUPAC name of disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate?
The IUPAC name of disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate (CID 159255364) is disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate.
What is the SMILES notation for disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate?
The canonical SMILES for disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate is Cc1[c-]c(C)c(Nc2ccc3c(-c4ccccc4S(=O)(=O)[O-])c4cc/c(=[NH+]\c5c(C)c(NC(=O)Oc6ccccc6)c(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1NC(=O)Oc1ccccc1.O=C(Cl)Oc1ccccc1.O=S(=O)=O.[2H]CC(C)=O.[Na+].[Na+].
What is the InChIKey of disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate?
The InChIKey is DYQSEWVBHUQCLD-RWYWWYERSA-M. The full InChI is InChI=1S/C51H43N4O11S2.C7H5ClO2.C3H6O.2Na.O3S/c1-28-25-29(2)46(54-50(56)64-36-15-9-7-10-16-36)30(3)45(28)52-34-21-23-38-41(26-34)66-42-27-35(22-24-39(42)44(38)40-19-13-14-20-43(40)67(58,59)60)53-47-31(4)48(33(6)49(32(47)5)68(61,62)63)55-51(57)65-37-17-11-8-12-18-37;8-7(9)10-6-4-2-1-3-5-6;1-3(2)4;;;1-4(2)3/h7-24,26-27,52H,1-6H3,(H,54,56)(H,55,57)(H,58,59,60)(H,61,62,63);1-5H;1-2H3;;;/q-1;;;2*+1;/p-1/b53-35+;;;;;/i;;1D;;;.
What are the key properties of disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate?
disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate has a molecular weight of 1292.75 g/mol, XLogP of 4.97, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate is sourced from PubChem (CID 159255364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).