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)

C100H172N6O22S6 — CID 149175002

IUPAC2-[[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)
SMILESC=C(C)C(=O)CCCCCC(=O)C(CS(=O)(=O)[O-])NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCC(=O)C(=C)C)cc(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCC(=O)C(=C)C)c4ccc1c2c34.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C52H67N3O22S6.3C16H36N/c1-31(2)41(56)16-10-7-13-19-44(59)38(28-78(63,64)65)53-81(72,73)48-26-47(62)34-22-23-36-49(82(74,75)54-39(29-79(66,67)68)45(60)20-14-8-11-17-42(57)32(3)4)27-50(37-25-24-35(48)51(34)52(36)37)83(76,77)55-40(30-80(69,70)71)46(61)21-15-9-12-18-43(58)33(5)6;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h22-27,38-40,53-55,62H,1,3,5,7-21,28-30H2,2,4,6H3,(H,63,64,65)(H,66,67,68)(H,69,70,71);3*5-16H2,1-4H3/q;3*+1/p-3
InChIKeyYRMWRVSYTWQXRJ-UHFFFAOYSA-K
MW2002.90 g/mol
LogP18.87
Rot. Bonds75

About 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)

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) (PubChem CID 149175002) has the molecular formula C100H172N6O22S6 and a molecular weight of 2002.90 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-[[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)
PubChem CID149175002
Molecular FormulaC100H172N6O22S6
Molecular Weight2002.90 g/mol
Exact Mass2001.08
IUPAC Name2-[[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)
SMILESC=C(C)C(=O)CCCCCC(=O)C(CS(=O)(=O)[O-])NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCC(=O)C(=C)C)cc(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCC(=O)C(=C)C)c4ccc1c2c34.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C52H67N3O22S6.3C16H36N/c1-31(2)41(56)16-10-7-13-19-44(59)38(28-78(63,64)65)53-81(72,73)48-26-47(62)34-22-23-36-49(82(74,75)54-39(29-79(66,67)68)45(60)20-14-8-11-17-42(57)32(3)4)27-50(37-25-24-35(48)51(34)52(36)37)83(76,77)55-40(30-80(69,70)71)46(61)21-15-9-12-18-43(58)33(5)6;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h22-27,38-40,53-55,62H,1,3,5,7-21,28-30H2,2,4,6H3,(H,63,64,65)(H,66,67,68)(H,69,70,71);3*5-16H2,1-4H3/q;3*+1/p-3
InChIKeyYRMWRVSYTWQXRJ-UHFFFAOYSA-K
XLogP18.87
TPSA432.76 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds75
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002002.90
LogP ≤ 518.87
H-Bond Donors ≤ 54
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[(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) with MolForge

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Related Compounds

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
3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid
CID 159392255
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
2-methylnonadec-1-en-3-one
CID 150628128
2-methyltridec-1-en-3-one
CID 91110358
2-methylhentriacont-1-en-3-one
CID 153436335
ethane;2-methyldodec-1-en-3-one
CID 143443601
2-methyloct-1-en-3-one
CID 12585814
6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C=C(C)C(=O)CCCCCC(=O)C(CS(=O)(=O)[O-])NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCC(=O)C(=C)C)cc(S(=O)(=O)NC(CS(=O)(=O)[O-])C(=O)CCCCCC(=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[(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)?
The InChIKey is YRMWRVSYTWQXRJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C52H67N3O22S6.3C16H36N/c1-31(2)41(56)16-10-7-13-19-44(59)38(28-78(63,64)65)53-81(72,73)48-26-47(62)34-22-23-36-49(82(74,75)54-39(29-79(66,67)68)45(60)20-14-8-11-17-42(57)32(3)4)27-50(37-25-24-35(48)51(34)52(36)37)83(76,77)55-40(30-80(69,70)71)46(61)21-15-9-12-18-43(58)33(5)6;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h22-27,38-40,53-55,62H,1,3,5,7-21,28-30H2,2,4,6H3,(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[(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)?
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) has a molecular weight of 2002.90 g/mol, XLogP of 18.87, 75 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 149175002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).