trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate

C158H156N10Na3O25S15+ — CID 163814099

About trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate

trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate (PubChem CID 163814099) has the molecular formula C158H156N10Na3O25S15+ and a molecular weight of 3145.01 g/mol. Its IUPAC name is trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate
• PubChem CID: 163814099
• Molecular Formula: C158H156N10Na3O25S15+
• Molecular Weight: 3145.01 g/mol
• Exact Mass: 3141.67
• IUPAC Name: trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate
• SMILES: CCN(CCCSc1ccccc1)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3cc/c(=[N+](/CC)CCCSc4ccccc4)cc-3oc2c1.CCN(CCSc1ccccc1)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3cc/c(=[N+](/CC)CCSc4ccccc4)cc-3oc2c1.CCN(CSc1ccccc1)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)c3cc/c(=[N+](\CC)CSc4ccccc4)cc-3oc2c1.NCCN(CCCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CCN)CCCSc4ccccc4)cc-3oc2c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C41H44N4O4S3.C41H42N2O7S4.C39H38N2O7S4.C37H34N2O7S4.3Na/c42-21-25-44(23-9-27-50-33-11-3-1-4-12-33)31-17-19-35-38(29-31)49-39-30-32(45(26-22-43)24-10-28-51-34-13-5-2-6-14-34)18-20-36(39)41(35)37-15-7-8-16-40(37)52(46,47)48;1-3-42(23-11-25-51-32-13-7-5-8-14-32)30-17-20-35-38(27-30)50-39-28-31(43(4-2)24-12-26-52-33-15-9-6-10-16-33)18-21-36(39)41(35)37-22-19-34(53(44,45)46)29-40(37)54(47,48)49;1-3-40(21-23-49-30-11-7-5-8-12-30)28-15-18-33-36(25-28)48-37-26-29(41(4-2)22-24-50-31-13-9-6-10-14-31)16-19-34(37)39(33)35-20-17-32(51(42,43)44)27-38(35)52(45,46)47;1-3-38(24-47-28-11-7-5-8-12-28)26-15-18-31-34(21-26)46-35-22-27(39(4-2)25-48-29-13-9-6-10-14-29)16-19-32(35)37(31)33-20-17-30(49(40,41)42)23-36(33)50(43,44)45;;;/h1-8,11-20,29-30H,9-10,21-28,42-43H2;5-10,13-22,27-29H,3-4,11-12,23-26H2,1-2H3,(H-,44,45,46,47,48,49);5-20,25-27H,3-4,21-24H2,1-2H3,(H-,42,43,44,45,46,47);5-23H,3-4,24-25H2,1-2H3,(H-,40,41,42,43,44,45);;;/q;;;;3*+1/p-2
• InChIKey: NPUZFWKXZMCPBN-UHFFFAOYSA-L
• XLogP: 20.67
• TPSA: 527.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 59
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3145.01
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate?

The IUPAC name of trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate (CID 163814099) is trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate.

What is the SMILES notation for trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate?

The canonical SMILES for trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate is CCN(CCCSc1ccccc1)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3cc/c(=[N+](/CC)CCCSc4ccccc4)cc-3oc2c1.CCN(CCSc1ccccc1)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3cc/c(=[N+](/CC)CCSc4ccccc4)cc-3oc2c1.CCN(CSc1ccccc1)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)c3cc/c(=[N+](\CC)CSc4ccccc4)cc-3oc2c1.NCCN(CCCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CCN)CCCSc4ccccc4)cc-3oc2c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate?

The InChIKey is NPUZFWKXZMCPBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H44N4O4S3.C41H42N2O7S4.C39H38N2O7S4.C37H34N2O7S4.3Na/c42-21-25-44(23-9-27-50-33-11-3-1-4-12-33)31-17-19-35-38(29-31)49-39-30-32(45(26-22-43)24-10-28-51-34-13-5-2-6-14-34)18-20-36(39)41(35)37-15-7-8-16-40(37)52(46,47)48;1-3-42(23-11-25-51-32-13-7-5-8-14-32)30-17-20-35-38(27-30)50-39-28-31(43(4-2)24-12-26-52-33-15-9-6-10-16-33)18-21-36(39)41(35)37-22-19-34(53(44,45)46)29-40(37)54(47,48)49;1-3-40(21-23-49-30-11-7-5-8-12-30)28-15-18-33-36(25-28)48-37-26-29(41(4-2)22-24-50-31-13-9-6-10-14-31)16-19-34(37)39(33)35-20-17-32(51(42,43)44)27-38(35)52(45,46)47;1-3-38(24-47-28-11-7-5-8-12-28)26-15-18-31-34(21-26)46-35-22-27(39(4-2)25-48-29-13-9-6-10-14-29)16-19-32(35)37(31)33-20-17-30(49(40,41)42)23-36(33)50(43,44)45;;;/h1-8,11-20,29-30H,9-10,21-28,42-43H2;5-10,13-22,27-29H,3-4,11-12,23-26H2,1-2H3,(H-,44,45,46,47,48,49);5-20,25-27H,3-4,21-24H2,1-2H3,(H-,42,43,44,45,46,47);5-23H,3-4,24-25H2,1-2H3,(H-,40,41,42,43,44,45);;;/q;;;;3*+1/p-2.

What are the key properties of trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate?

trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate has a molecular weight of 3145.01 g/mol, XLogP of 20.67, 59 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[3-[2-aminoethyl(3-phenylsulfanylpropyl)amino]-6-[2-aminoethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate;4-[3-[ethyl(2-phenylsulfanylethyl)amino]-6-[ethyl(2-phenylsulfanylethyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate;4-[(6Z)-3-[ethyl(phenylsulfanylmethyl)amino]-6-[ethyl(phenylsulfanylmethyl)azaniumylidene]xanthen-9-yl]-3-sulfobenzenesulfonate;4-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzene-1,3-disulfonate is sourced from PubChem (CID 163814099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).