[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

C50H81N2O10+ — CID 159791758

IUPAC[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
SMILESCCC(CC)c1ccc(C(=C2C=CC(=[N+](CC)CCCCOCCOCCO)C=C2)c2ccc(N(CC)CC)cc2)cc1.OCCOCCOCCOCCOCCOCCO
InChIInChI=1S/C38H55N2O3.C12H26O7/c1-6-31(7-2)32-13-15-33(16-14-32)38(34-17-21-36(22-18-34)39(8-3)9-4)35-19-23-37(24-20-35)40(10-5)25-11-12-27-42-29-30-43-28-26-41;13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-24,31,41H,6-12,25-30H2,1-5H3;13-14H,1-12H2/q+1;
InChIKeyNIQNCWKYNKBUOA-UHFFFAOYSA-N
MW870.20 g/mol
LogP6.70
Rot. Bonds35

About [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

[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 (PubChem CID 159791758) has the molecular formula C50H81N2O10+ and a molecular weight of 870.20 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159791758
Molecular FormulaC50H81N2O10+
Molecular Weight870.20 g/mol
Exact Mass869.59
IUPAC Name[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
SMILESCCC(CC)c1ccc(C(=C2C=CC(=[N+](CC)CCCCOCCOCCO)C=C2)c2ccc(N(CC)CC)cc2)cc1.OCCOCCOCCOCCOCCOCCO
InChIInChI=1S/C38H55N2O3.C12H26O7/c1-6-31(7-2)32-13-15-33(16-14-32)38(34-17-21-36(22-18-34)39(8-3)9-4)35-19-23-37(24-20-35)40(10-5)25-11-12-27-42-29-30-43-28-26-41;13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-24,31,41H,6-12,25-30H2,1-5H3;13-14H,1-12H2/q+1;
InChIKeyNIQNCWKYNKBUOA-UHFFFAOYSA-N
XLogP6.70
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.20
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59057711
[4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 123493163
5-azaniumyloxysulfonyl-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 177475586
aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
CID 89097995
[4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
CID 59104854
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894
CID 131875715
CID 131875715
1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron
CID 20841636
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(CC)c1ccc(C(=C2C=CC(=[N+](CC)CCCCOCCOCCO)C=C2)c2ccc(N(CC)CC)cc2)cc1.OCCOCCOCCOCCOCCOCCO.
What is the InChIKey of [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?
The InChIKey is NIQNCWKYNKBUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N2O3.C12H26O7/c1-6-31(7-2)32-13-15-33(16-14-32)38(34-17-21-36(22-18-34)39(8-3)9-4)35-19-23-37(24-20-35)40(10-5)25-11-12-27-42-29-30-43-28-26-41;13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-24,31,41H,6-12,25-30H2,1-5H3;13-14H,1-12H2/q+1;.
What are the key properties of [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?
[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 has a molecular weight of 870.20 g/mol, XLogP of 6.70, 35 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159791758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).