disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate

C40H39N3Na2O9S3 — CID 171669569

IUPACdisodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate
SMILESC1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=[NH+]c1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C37H29N3.3CH4O3S.2Na/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;3*1-5(2,3)4;;/h1-27,38-39H;3*1H3,(H,2,3,4);;/q;;;;2*+1/p-2
InChIKeyRUBNRWCVMWWVBZ-UHFFFAOYSA-L
MW847.95 g/mol
LogP-0.55
Rot. Bonds7

About disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate

disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate (PubChem CID 171669569) has the molecular formula C40H39N3Na2O9S3 and a molecular weight of 847.95 g/mol. Its IUPAC name is disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate.

Molecular Properties

Compound Namedisodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate
PubChem CID171669569
Molecular FormulaC40H39N3Na2O9S3
Molecular Weight847.95 g/mol
Exact Mass847.16
IUPAC Namedisodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate
SMILESC1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=[NH+]c1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C37H29N3.3CH4O3S.2Na/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;3*1-5(2,3)4;;/h1-27,38-39H;3*1H3,(H,2,3,4);;/q;;;;2*+1/p-2
InChIKeyRUBNRWCVMWWVBZ-UHFFFAOYSA-L
XLogP-0.55
TPSA209.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.95
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate
CID 126959992
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;sulfuric acid
CID 156614038
N-[4-[(4-anilinocyclohexa-2,5-dien-1-ylidene)-(4-anilinophenyl)methyl]phenyl]-3-methylaniline sulfate
CID 170839759
disodium;2-[4-[[4-(2-sulfonatoanilino)phenyl]-[4-(2-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
CID 178182865
2-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)-[4-(2-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
CID 135764619
disodium;2-methyl-4-[4-[[4-(3-methylanilino)phenyl]-[4-(3-methyl-4-sulfonatophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
CID 11971402
dibismuth;N-phenylaniline;trisulfate
CID 174856272
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
CID 21118148
N-phenylaniline;sulfuric acid
CID 11486
CID 50987199
CID 50987199
3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid
CID 59931704
[4-[(4-aminophenyl)-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
CID 91376355

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate?
The IUPAC name of disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate (CID 171669569) is disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate.
What is the SMILES notation for disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate?
The canonical SMILES for disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate is C1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=[NH+]c1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate?
The InChIKey is RUBNRWCVMWWVBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H29N3.3CH4O3S.2Na/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;3*1-5(2,3)4;;/h1-27,38-39H;3*1H3,(H,2,3,4);;/q;;;;2*+1/p-2.
What are the key properties of disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate?
disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate has a molecular weight of 847.95 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium;methanesulfonate is sourced from PubChem (CID 171669569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).