2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate

C37H35N2O7S2- — CID 158608612

IUPAC2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
SMILESCCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](C)Cc3cccc(C)c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C37H36N2O7S2/c1-4-39(25-28-9-6-10-34(22-28)47(41,42)43)32-17-13-30(14-18-32)37(35-20-19-33(40)23-36(35)48(44,45)46)29-11-15-31(16-12-29)38(3)24-27-8-5-7-26(2)21-27/h5-23H,4,24-25H2,1-3H3,(H2,41,42,43,44,45,46)/p-1
InChIKeyHWNYIWORSJWBTF-UHFFFAOYSA-M
MW683.83 g/mol
LogP5.75
Rot. Bonds10

About 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate

2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate (PubChem CID 158608612) has the molecular formula C37H35N2O7S2- and a molecular weight of 683.83 g/mol. Its IUPAC name is 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate.

Molecular Properties

Compound Name2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
PubChem CID158608612
Molecular FormulaC37H35N2O7S2-
Molecular Weight683.83 g/mol
Exact Mass683.19
IUPAC Name2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
SMILESCCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](C)Cc3cccc(C)c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C37H36N2O7S2/c1-4-39(25-28-9-6-10-34(22-28)47(41,42)43)32-17-13-30(14-18-32)37(35-20-19-33(40)23-36(35)48(44,45)46)29-11-15-31(16-12-29)38(3)24-27-8-5-7-26(2)21-27/h5-23H,4,24-25H2,1-3H3,(H2,41,42,43,44,45,46)/p-1
InChIKeyHWNYIWORSJWBTF-UHFFFAOYSA-M
XLogP5.75
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate?
The IUPAC name of 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate (CID 158608612) is 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate.
What is the SMILES notation for 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate?
The canonical SMILES for 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate is CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](C)Cc3cccc(C)c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate?
The InChIKey is HWNYIWORSJWBTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H36N2O7S2/c1-4-39(25-28-9-6-10-34(22-28)47(41,42)43)32-17-13-30(14-18-32)37(35-20-19-33(40)23-36(35)48(44,45)46)29-11-15-31(16-12-29)38(3)24-27-8-5-7-26(2)21-27/h5-23H,4,24-25H2,1-3H3,(H2,41,42,43,44,45,46)/p-1.
What are the key properties of 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate?
2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate has a molecular weight of 683.83 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate is sourced from PubChem (CID 158608612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).