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

C31H42N3O6+ — CID 59057711

IUPAC[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
SMILESOCCN(CCO)c1ccc(C(=C2C=CC(=[N+](CCO)CCO)C=C2)c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C31H42N3O6/c35-19-13-32(14-20-36)28-7-1-25(2-8-28)31(26-3-9-29(10-4-26)33(15-21-37)16-22-38)27-5-11-30(12-6-27)34(17-23-39)18-24-40/h1-12,35-40H,13-24H2/q+1
InChIKeyNKCHWVINQNLHRD-UHFFFAOYSA-N
MW552.69 g/mol
LogP0.63
Rot. Bonds16

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

[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (PubChem CID 59057711) has the molecular formula C31H42N3O6+ and a molecular weight of 552.69 g/mol. Its IUPAC name is [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
PubChem CID59057711
Molecular FormulaC31H42N3O6+
Molecular Weight552.69 g/mol
Exact Mass552.31
IUPAC Name[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
SMILESOCCN(CCO)c1ccc(C(=C2C=CC(=[N+](CCO)CCO)C=C2)c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C31H42N3O6/c35-19-13-32(14-20-36)28-7-1-25(2-8-28)31(26-3-9-29(10-4-26)33(15-21-37)16-22-38)27-5-11-30(12-6-27)34(17-23-39)18-24-40/h1-12,35-40H,13-24H2/q+1
InChIKeyNKCHWVINQNLHRD-UHFFFAOYSA-N
XLogP0.63
TPSA130.87 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 50.63
H-Bond Donors ≤ 56
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'}

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Related Compounds

[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59722344
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133892
[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methanone
CID 138706407
bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate
CID 57358819
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
[4-[[4-(diethylamino)phenyl]-(4-pentan-3-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]azanium;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 159791758
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The IUPAC name of [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (CID 59057711) is [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is OCCN(CCO)c1ccc(C(=C2C=CC(=[N+](CCO)CCO)C=C2)c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
The InChIKey is NKCHWVINQNLHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N3O6/c35-19-13-32(14-20-36)28-7-1-25(2-8-28)31(26-3-9-29(10-4-26)33(15-21-37)16-22-38)27-5-11-30(12-6-27)34(17-23-39)18-24-40/h1-12,35-40H,13-24H2/q+1.
What are the key properties of [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?
[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium has a molecular weight of 552.69 g/mol, XLogP of 0.63, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 59057711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).