2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)

C94H166N12O22S6 — CID 25057703

IUPAC2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)
SMILESC=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)[O-])NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCNC(=O)C(=C)C)cc(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCNC(=O)C(=C)C)c4ccc1c2c34.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C46H61N9O22S6.3C16H36N/c1-25(2)41(57)47-14-7-17-50-44(60)32(22-78(63,64)65)53-81(72,73)36-20-35(56)28-10-11-30-37(82(74,75)54-33(23-79(66,67)68)45(61)51-18-8-15-48-42(58)26(3)4)21-38(31-13-12-29(36)39(28)40(30)31)83(76,77)55-34(24-80(69,70)71)46(62)52-19-9-16-49-43(59)27(5)6;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h10-13,20-21,32-34,53-56H,1,3,5,7-9,14-19,22-24H2,2,4,6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);3*5-16H2,1-4H3/q;3*+1/p-3
InChIKeyXHLPUPAQLHLTPL-UHFFFAOYSA-K
MW2008.83 g/mol
LogP11.47
Rot. Bonds69

About 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)

2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium) (PubChem CID 25057703) has the molecular formula C94H166N12O22S6 and a molecular weight of 2008.83 g/mol. Its IUPAC name is 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium).

Molecular Properties

Compound Name2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)
PubChem CID25057703
Molecular FormulaC94H166N12O22S6
Molecular Weight2008.83 g/mol
Exact Mass2007.06
IUPAC Name2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)
SMILESC=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)[O-])NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCNC(=O)C(=C)C)cc(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCNC(=O)C(=C)C)c4ccc1c2c34.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C46H61N9O22S6.3C16H36N/c1-25(2)41(57)47-14-7-17-50-44(60)32(22-78(63,64)65)53-81(72,73)36-20-35(56)28-10-11-30-37(82(74,75)54-33(23-79(66,67)68)45(61)51-18-8-15-48-42(58)26(3)4)21-38(31-13-12-29(36)39(28)40(30)31)83(76,77)55-34(24-80(69,70)71)46(62)52-19-9-16-49-43(59)27(5)6;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h10-13,20-21,32-34,53-56H,1,3,5,7-9,14-19,22-24H2,2,4,6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);3*5-16H2,1-4H3/q;3*+1/p-3
InChIKeyXHLPUPAQLHLTPL-UHFFFAOYSA-K
XLogP11.47
TPSA504.94 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds69
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002008.83
LogP ≤ 511.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium) with MolForge

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Related Compounds

2-[[8-hydroxy-3,6-bis[(10-methyl-3,9-dioxo-1-sulfonatoundec-10-en-2-yl)sulfamoyl]pyren-1-yl]sulfonylamino]-10-methyl-3,9-dioxoundec-10-ene-1-sulfonate;tris(tetrabutylazanium)
CID 149175002
trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 24992157
2-[[3,6-bis[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 24992158
CID 160742963
CID 160742963
8-hydroxy-6-[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]sulfamoyl]-3-(trioxidanylsulfanyl)pyrene-1-sulfonic acid
CID 59550516
2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid
CID 59562252
N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium
CID 159508488
trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 59773660
1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium
CID 59653295
(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid
CID 102354106
ethane;N-[3-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanylamino]propyl]-2-methylprop-2-enamide
CID 143761153
2-[(3-amino-6,8-dimethylpyren-1-yl)sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 59856371

Frequently Asked Questions

What is the IUPAC name of 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)?
The IUPAC name of 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium) (CID 25057703) is 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium).
What is the SMILES notation for 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)?
The canonical SMILES for 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium) is C=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)[O-])NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCNC(=O)C(=C)C)cc(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCNC(=O)C(=C)C)c4ccc1c2c34.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)?
The InChIKey is XHLPUPAQLHLTPL-UHFFFAOYSA-K. The full InChI is InChI=1S/C46H61N9O22S6.3C16H36N/c1-25(2)41(57)47-14-7-17-50-44(60)32(22-78(63,64)65)53-81(72,73)36-20-35(56)28-10-11-30-37(82(74,75)54-33(23-79(66,67)68)45(61)51-18-8-15-48-42(58)26(3)4)21-38(31-13-12-29(36)39(28)40(30)31)83(76,77)55-34(24-80(69,70)71)46(62)52-19-9-16-49-43(59)27(5)6;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h10-13,20-21,32-34,53-56H,1,3,5,7-9,14-19,22-24H2,2,4,6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);3*5-16H2,1-4H3/q;3*+1/p-3.
What are the key properties of 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)?
2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium) has a molecular weight of 2008.83 g/mol, XLogP of 11.47, 69 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium) is sourced from PubChem (CID 25057703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).