sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate

C67H69N8NaO6S2 — CID 71312669

IUPACsodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
SMILESCCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1.Cc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.[Na+]
InChIInChI=1S/C37H36N2O6S2.2C15H17N3.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);2*3-10H,1-2H3,(H3,16,17,18);/q;;;+1/p-1
InChIKeyKUIQOFMGUSKWQE-UHFFFAOYSA-M
MW1169.46 g/mol
LogP9.85
Rot. Bonds15

About sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate

sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate (PubChem CID 71312669) has the molecular formula C67H69N8NaO6S2 and a molecular weight of 1169.46 g/mol. Its IUPAC name is sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
PubChem CID71312669
Molecular FormulaC67H69N8NaO6S2
Molecular Weight1169.46 g/mol
Exact Mass1168.47
IUPAC Namesodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
SMILESCCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1.Cc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.[Na+]
InChIInChI=1S/C37H36N2O6S2.2C15H17N3.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);2*3-10H,1-2H3,(H3,16,17,18);/q;;;+1/p-1
InChIKeyKUIQOFMGUSKWQE-UHFFFAOYSA-M
XLogP9.85
TPSA221.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.46
LogP ≤ 59.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate?
The IUPAC name of sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate (CID 71312669) is sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate.
What is the SMILES notation for sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate?
The canonical SMILES for sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate is CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1.Cc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.[Na+].
What is the InChIKey of sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate?
The InChIKey is KUIQOFMGUSKWQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H36N2O6S2.2C15H17N3.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);2*3-10H,1-2H3,(H3,16,17,18);/q;;;+1/p-1.
What are the key properties of sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate?
sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate has a molecular weight of 1169.46 g/mol, XLogP of 9.85, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(1,2-bis(2-methylphenyl)guanidine);3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate is sourced from PubChem (CID 71312669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).