2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C62H63N9O18S6 — CID 90253621

IUPAC2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESC=c1ccc2c(c1)Oc1cc(C(CC)CC)ccc1C=2c1ccc(S(=O)(=O)NCCNc2nc(NCCNS(=O)(=O)c3ccc(C4=c5ccc(=C)cc5Oc5cc(N(CC)CC)ccc54)c(S(=O)(=O)O)c3)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)cc1S(=O)(=O)O
InChIInChI=1S/C62H63N9O18S6/c1-7-38(8-2)39-13-20-46-53(31-39)88-51-29-36(5)11-18-44(51)58(46)48-22-15-41(34-56(48)94(82,83)84)90(72,73)65-27-25-63-60-68-61(70-62(69-60)67-50-33-43(92(76,77)78)17-24-55(50)93(79,80)81)64-26-28-66-91(74,75)42-16-23-49(57(35-42)95(85,86)87)59-45-19-12-37(6)30-52(45)89-54-32-40(14-21-47(54)59)71(9-3)10-4/h11-24,29-35,38,65-66H,5-10,25-28H2,1-4H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H3,63,64,67,68,69,70)
InChIKeyWMNZVWUEQJGARS-UHFFFAOYSA-N
MW1414.63 g/mol
LogP5.66
Rot. Bonds26

About 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 90253621) has the molecular formula C62H63N9O18S6 and a molecular weight of 1414.63 g/mol. Its IUPAC name is 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID90253621
Molecular FormulaC62H63N9O18S6
Molecular Weight1414.63 g/mol
Exact Mass1413.26
IUPAC Name2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESC=c1ccc2c(c1)Oc1cc(C(CC)CC)ccc1C=2c1ccc(S(=O)(=O)NCCNc2nc(NCCNS(=O)(=O)c3ccc(C4=c5ccc(=C)cc5Oc5cc(N(CC)CC)ccc54)c(S(=O)(=O)O)c3)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)cc1S(=O)(=O)O
InChIInChI=1S/C62H63N9O18S6/c1-7-38(8-2)39-13-20-46-53(31-39)88-51-29-36(5)11-18-44(51)58(46)48-22-15-41(34-56(48)94(82,83)84)90(72,73)65-27-25-63-60-68-61(70-62(69-60)67-50-33-43(92(76,77)78)17-24-55(50)93(79,80)81)64-26-28-66-91(74,75)42-16-23-49(57(35-42)95(85,86)87)59-45-19-12-37(6)30-52(45)89-54-32-40(14-21-47(54)59)71(9-3)10-4/h11-24,29-35,38,65-66H,5-10,25-28H2,1-4H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H3,63,64,67,68,69,70)
InChIKeyWMNZVWUEQJGARS-UHFFFAOYSA-N
XLogP5.66
TPSA406.28 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001414.63
LogP ≤ 55.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid with MolForge

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Related Compounds

2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-sulfinobenzenesulfonic acid
CID 130357980
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]-5-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]benzenesulfonic acid
CID 118263539
5-chlorosulfonyl-2-[3-(diethylamino)-6-pentan-3-ylidenexanthen-9-yl]benzenesulfonic acid
CID 59561742
sodium;4-[(3E)-3-butan-2-ylidene-6-(diethylamino)xanthen-9-yl]-3-sulfobenzenesulfonate;diiodovanadium
CID 158791063
2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 89260193
2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 147563002
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
N,N-diethyl-9-(2-fluoro-5-methylpyrimidin-4-yl)-6-methylidenexanthen-3-amine
CID 146319587
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
4-[3-(dimethylamino)-6-[ethyl(methyl)amino]-3-methylxanthen-9-yl]benzene-1,3-disulfonic acid
CID 121388972

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 90253621) is 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is C=c1ccc2c(c1)Oc1cc(C(CC)CC)ccc1C=2c1ccc(S(=O)(=O)NCCNc2nc(NCCNS(=O)(=O)c3ccc(C4=c5ccc(=C)cc5Oc5cc(N(CC)CC)ccc54)c(S(=O)(=O)O)c3)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is WMNZVWUEQJGARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63N9O18S6/c1-7-38(8-2)39-13-20-46-53(31-39)88-51-29-36(5)11-18-44(51)58(46)48-22-15-41(34-56(48)94(82,83)84)90(72,73)65-27-25-63-60-68-61(70-62(69-60)67-50-33-43(92(76,77)78)17-24-55(50)93(79,80)81)64-26-28-66-91(74,75)42-16-23-49(57(35-42)95(85,86)87)59-45-19-12-37(6)30-52(45)89-54-32-40(14-21-47(54)59)71(9-3)10-4/h11-24,29-35,38,65-66H,5-10,25-28H2,1-4H3,(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H3,63,64,67,68,69,70).
What are the key properties of 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 1414.63 g/mol, XLogP of 5.66, 26 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-[3-(diethylamino)-6-methylidenexanthen-9-yl]-3-sulfophenyl]sulfonylamino]ethylamino]-6-[2-[[4-(3-methylidene-6-pentan-3-ylxanthen-9-yl)-3-sulfophenyl]sulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 90253621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).