[4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate

C89H108N4O17P4S4 — CID 139254578

IUPAC[4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate
SMILESCC[NH+](CC)Cc1ccc(P(CCP(c2ccc(C[NH+](CC)CC)cc2)c2ccc(C[NH+](CC)CC)cc2)c2ccc(C[NH+](CC)CC)cc2)cc1.COc1ccc(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])ccc1OC)c1cccc2c1Oc1c(P(c3cc(S(=O)(=O)[O-])ccc3OC)c3cc(S(=O)(=O)[O-])ccc3OC)cccc1C2(C)C
InChIInChI=1S/C46H68N4P2.C43H40O17P2S4/c1-9-47(10-2)35-39-17-25-43(26-18-39)51(44-27-19-40(20-28-44)36-48(11-3)12-4)33-34-52(45-29-21-41(22-30-45)37-49(13-5)14-6)46-31-23-42(24-32-46)38-50(15-7)16-8;1-43(2)29-9-7-11-35(61(37-21-25(63(44,45)46)13-17-31(37)56-3)38-22-26(64(47,48)49)14-18-32(38)57-4)41(29)60-42-30(43)10-8-12-36(42)62(39-23-27(65(50,51)52)15-19-33(39)58-5)40-24-28(66(53,54)55)16-20-34(40)59-6/h17-32H,9-16,33-38H2,1-8H3;7-24H,1-6H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyJOZMZNMZYHKFMT-UHFFFAOYSA-N
MW1758.02 g/mol
LogP6.24
Rot. Bonds37

About [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate

[4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate (PubChem CID 139254578) has the molecular formula C89H108N4O17P4S4 and a molecular weight of 1758.02 g/mol. Its IUPAC name is [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate
PubChem CID139254578
Molecular FormulaC89H108N4O17P4S4
Molecular Weight1758.02 g/mol
Exact Mass1756.55
IUPAC Name[4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate
SMILESCC[NH+](CC)Cc1ccc(P(CCP(c2ccc(C[NH+](CC)CC)cc2)c2ccc(C[NH+](CC)CC)cc2)c2ccc(C[NH+](CC)CC)cc2)cc1.COc1ccc(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])ccc1OC)c1cccc2c1Oc1c(P(c3cc(S(=O)(=O)[O-])ccc3OC)c3cc(S(=O)(=O)[O-])ccc3OC)cccc1C2(C)C
InChIInChI=1S/C46H68N4P2.C43H40O17P2S4/c1-9-47(10-2)35-39-17-25-43(26-18-39)51(44-27-19-40(20-28-44)36-48(11-3)12-4)33-34-52(45-29-21-41(22-30-45)37-49(13-5)14-6)46-31-23-42(24-32-46)38-50(15-7)16-8;1-43(2)29-9-7-11-35(61(37-21-25(63(44,45)46)13-17-31(37)56-3)38-22-26(64(47,48)49)14-18-32(38)57-4)41(29)60-42-30(43)10-8-12-36(42)62(39-23-27(65(50,51)52)15-19-33(39)58-5)40-24-28(66(53,54)55)16-20-34(40)59-6/h17-32H,9-16,33-38H2,1-8H3;7-24H,1-6H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyJOZMZNMZYHKFMT-UHFFFAOYSA-N
XLogP6.24
TPSA292.71 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.02
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate?
The IUPAC name of [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate (CID 139254578) is [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate.
What is the SMILES notation for [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate?
The canonical SMILES for [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate is CC[NH+](CC)Cc1ccc(P(CCP(c2ccc(C[NH+](CC)CC)cc2)c2ccc(C[NH+](CC)CC)cc2)c2ccc(C[NH+](CC)CC)cc2)cc1.COc1ccc(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])ccc1OC)c1cccc2c1Oc1c(P(c3cc(S(=O)(=O)[O-])ccc3OC)c3cc(S(=O)(=O)[O-])ccc3OC)cccc1C2(C)C.
What is the InChIKey of [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate?
The InChIKey is JOZMZNMZYHKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N4P2.C43H40O17P2S4/c1-9-47(10-2)35-39-17-25-43(26-18-39)51(44-27-19-40(20-28-44)36-48(11-3)12-4)33-34-52(45-29-21-41(22-30-45)37-49(13-5)14-6)46-31-23-42(24-32-46)38-50(15-7)16-8;1-43(2)29-9-7-11-35(61(37-21-25(63(44,45)46)13-17-31(37)56-3)38-22-26(64(47,48)49)14-18-32(38)57-4)41(29)60-42-30(43)10-8-12-36(42)62(39-23-27(65(50,51)52)15-19-33(39)58-5)40-24-28(66(53,54)55)16-20-34(40)59-6/h17-32H,9-16,33-38H2,1-8H3;7-24H,1-6H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55).
What are the key properties of [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate?
[4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate has a molecular weight of 1758.02 g/mol, XLogP of 6.24, 37 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate is sourced from PubChem (CID 139254578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).