3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid

C62H62N18O11S2 — CID 158038215

IUPAC3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCc1cc(C)c(NC(=O)NCCNc2nc(N)nc(Nc3cccc(C(=O)O)c3)n2)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NC(=O)NC(C)Nc5nc(N)nc(Nc6ccccc6)n5)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O
InChIInChI=1S/C62H62N18O11S2/c1-30-24-33(4)53(74-62(84)68-36(7)67-58-76-56(64)78-59(80-58)70-38-15-9-8-10-16-38)34(5)50(30)69-40-20-21-41-45(27-40)91-46-29-44(48(93(88,89)90)28-43(46)49(41)42-18-11-12-19-47(42)92(85,86)87)72-51-31(2)25-32(3)52(35(51)6)73-61(83)66-23-22-65-57-75-55(63)77-60(79-57)71-39-17-13-14-37(26-39)54(81)82/h8-21,24-29,36,69H,22-23H2,1-7H3,(H,81,82)(H2,66,73,83)(H2,68,74,84)(H,85,86,87)(H,88,89,90)(H4,63,65,71,75,77,79)(H4,64,67,70,76,78,80)/b72-44+
InChIKeyICGOMURQRDIMJN-KZGDYVMZSA-N
MW1299.43 g/mol
LogP10.06
Rot. Bonds20

About 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid

3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 158038215) has the molecular formula C62H62N18O11S2 and a molecular weight of 1299.43 g/mol. Its IUPAC name is 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID158038215
Molecular FormulaC62H62N18O11S2
Molecular Weight1299.43 g/mol
Exact Mass1298.43
IUPAC Name3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCc1cc(C)c(NC(=O)NCCNc2nc(N)nc(Nc3cccc(C(=O)O)c3)n2)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NC(=O)NC(C)Nc5nc(N)nc(Nc6ccccc6)n5)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O
InChIInChI=1S/C62H62N18O11S2/c1-30-24-33(4)53(74-62(84)68-36(7)67-58-76-56(64)78-59(80-58)70-38-15-9-8-10-16-38)34(5)50(30)69-40-20-21-41-45(27-40)91-46-29-44(48(93(88,89)90)28-43(46)49(41)42-18-11-12-19-47(42)92(85,86)87)72-51-31(2)25-32(3)52(35(51)6)73-61(83)66-23-22-65-57-75-55(63)77-60(79-57)71-39-17-13-14-37(26-39)54(81)82/h8-21,24-29,36,69H,22-23H2,1-7H3,(H,81,82)(H2,66,73,83)(H2,68,74,84)(H,85,86,87)(H,88,89,90)(H4,63,65,71,75,77,79)(H4,64,67,70,76,78,80)/b72-44+
InChIKeyICGOMURQRDIMJN-KZGDYVMZSA-N
XLogP10.06
TPSA443.33 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.43
LogP ≤ 510.06
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 130265706
5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
CID 122646476
3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid
CID 134486818
2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 154595219
2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid
CID 135280338
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
CID 140891451

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 158038215) is 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid is Cc1cc(C)c(NC(=O)NCCNc2nc(N)nc(Nc3cccc(C(=O)O)c3)n2)c(C)c1/N=c1\cc2oc3cc(Nc4c(C)cc(C)c(NC(=O)NC(C)Nc5nc(N)nc(Nc6ccccc6)n5)c4C)ccc3c(-c3ccccc3S(=O)(=O)O)c-2cc1S(=O)(=O)O.
What is the InChIKey of 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is ICGOMURQRDIMJN-KZGDYVMZSA-N. The full InChI is InChI=1S/C62H62N18O11S2/c1-30-24-33(4)53(74-62(84)68-36(7)67-58-76-56(64)78-59(80-58)70-38-15-9-8-10-16-38)34(5)50(30)69-40-20-21-41-45(27-40)91-46-29-44(48(93(88,89)90)28-43(46)49(41)42-18-11-12-19-47(42)92(85,86)87)72-51-31(2)25-32(3)52(35(51)6)73-61(83)66-23-22-65-57-75-55(63)77-60(79-57)71-39-17-13-14-37(26-39)54(81)82/h8-21,24-29,36,69H,22-23H2,1-7H3,(H,81,82)(H2,66,73,83)(H2,68,74,84)(H,85,86,87)(H,88,89,90)(H4,63,65,71,75,77,79)(H4,64,67,70,76,78,80)/b72-44+.
What are the key properties of 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1299.43 g/mol, XLogP of 10.06, 20 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-[2-[[3-[[6-[3-[1-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethylcarbamoylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]carbamoylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 158038215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).