[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium

C27H33N2O7S+ — CID 59722344

IUPAC[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
SMILESO=S(=O)(O)c1ccccc1C(=C1C=CC(=[N+](CCO)CCO)C=C1)c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C27H32N2O7S/c30-17-13-28(14-18-31)23-9-5-21(6-10-23)27(25-3-1-2-4-26(25)37(34,35)36)22-7-11-24(12-8-22)29(15-19-32)16-20-33/h1-12,30-33H,13-20H2/p+1
InChIKeyJPKFDHUWKIVXLK-UHFFFAOYSA-O
MW529.64 g/mol
LogP1.09
Rot. Bonds12

About [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium

[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (PubChem CID 59722344) has the molecular formula C27H33N2O7S+ and a molecular weight of 529.64 g/mol. Its IUPAC name is [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
PubChem CID59722344
Molecular FormulaC27H33N2O7S+
Molecular Weight529.64 g/mol
Exact Mass529.20
IUPAC Name[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
SMILESO=S(=O)(O)c1ccccc1C(=C1C=CC(=[N+](CCO)CCO)C=C1)c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C27H32N2O7S/c30-17-13-28(14-18-31)23-9-5-21(6-10-23)27(25-3-1-2-4-26(25)37(34,35)36)22-7-11-24(12-8-22)29(15-19-32)16-20-33/h1-12,30-33H,13-20H2/p+1
InChIKeyJPKFDHUWKIVXLK-UHFFFAOYSA-O
XLogP1.09
TPSA141.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The IUPAC name of [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (CID 59722344) is [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is O=S(=O)(O)c1ccccc1C(=C1C=CC(=[N+](CCO)CCO)C=C1)c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The InChIKey is JPKFDHUWKIVXLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O7S/c30-17-13-28(14-18-31)23-9-5-21(6-10-23)27(25-3-1-2-4-26(25)37(34,35)36)22-7-11-24(12-8-22)29(15-19-32)16-20-33/h1-12,30-33H,13-20H2/p+1.
What are the key properties of [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium has a molecular weight of 529.64 g/mol, XLogP of 1.09, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 59722344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).