ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium

C38H54N3O6+ — CID 173464870

IUPACethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium
SMILESCCCCCCCCNC(=O)CC/[N+](CC)=C1/C=C(C)C(=C2C(=O)C(c3c(C)cc(N(CC)CCC(=O)CC)cc3O)=C2O)C(O)=C1
InChIInChI=1S/C38H53N3O6/c1-7-11-12-13-14-15-18-39-32(45)17-20-41(10-4)28-22-26(6)34(31(44)24-28)36-37(46)35(38(36)47)33-25(5)21-27(23-30(33)43)40(9-3)19-16-29(42)8-2/h21-24H,7-20H2,1-6H3,(H3,39,43,44,45,46,47)/p+1
InChIKeyQFMKRVHCHYIFJR-UHFFFAOYSA-O
MW648.87 g/mol
LogP6.79
Rot. Bonds18

About ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium

ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium (PubChem CID 173464870) has the molecular formula C38H54N3O6+ and a molecular weight of 648.87 g/mol. Its IUPAC name is ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium.

Molecular Properties

Compound Nameethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium
PubChem CID173464870
Molecular FormulaC38H54N3O6+
Molecular Weight648.87 g/mol
Exact Mass648.40
IUPAC Nameethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium
SMILESCCCCCCCCNC(=O)CC/[N+](CC)=C1/C=C(C)C(=C2C(=O)C(c3c(C)cc(N(CC)CCC(=O)CC)cc3O)=C2O)C(O)=C1
InChIInChI=1S/C38H53N3O6/c1-7-11-12-13-14-15-18-39-32(45)17-20-41(10-4)28-22-26(6)34(31(44)24-28)36-37(46)35(38(36)47)33-25(5)21-27(23-30(33)43)40(9-3)19-16-29(42)8-2/h21-24H,7-20H2,1-6H3,(H3,39,43,44,45,46,47)/p+1
InChIKeyQFMKRVHCHYIFJR-UHFFFAOYSA-O
XLogP6.79
TPSA130.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.87
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-hydroxycyclohexa-2,4-dien-1-one
CID 155648526
N-hexadecyl-4-oxohexanamide
CID 59141452
N-dodecyl-2-[4-[2-(dodecylamino)-2-oxoethyl]-2,5-dihydroxyphenyl]acetamide
CID 15131759
N-(4-oxohexyl)octadecanamide
CID 90448629
N-(4-oxohexyl)pentadecanamide
CID 170421941
3-(N-acetyl-2,4,6-trimethylanilino)-N-pentylpropanamide
CID 113126035
N-[3-[benzyl(octyl)amino]-6-[3-[4-[benzyl(octyl)amino]-2-(butylamino)-6-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-oxocyclohexa-1,3-dien-1-yl]butane-1-sulfonamide;3-[butyl-[2-(2-ethylhexoxy)ethyl]amino]-6-[3-[4-[butyl-[2-(2-ethylhexoxy)ethyl]amino]-2-hydroxy-6-propan-2-yloxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-5-propan-2-yloxycyclohexa-2,4-dien-1-one;4-[2,6-dimethoxy-4-[(4-methoxyphenyl)-(4-methylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-(N-[4-(hydroxymethyl)phenyl]-4-methylanilino)-2,6-dimethoxyphenyl]-3-oxocyclobuten-1-olate;3-(dioctylamino)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one;3-[N-ethyl-4-[3-[4-[ethyl(3-oxopentyl)amino]-2-methyl-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxy-5-methylanilino]-N-octylpropanamide;2-ethylhexyl 2-[3-acetamido-4-[3-[6-acetylimino-4-[bis[2-(2-ethylhexoxy)-2-oxoethyl]amino]cyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-N-[2-(2-ethylhexoxy)-2-oxoethyl]anilino]acetate;sulfur dioxide
CID 161158995
N-pentyl-3-(2,4,6-trimethylanilino)propanamide
CID 109032138
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
N-hexadecylhexanamide
CID 4953738
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecylpentanamide
CID 87172595

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium?
The IUPAC name of ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium (CID 173464870) is ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium.
What is the SMILES notation for ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium?
The canonical SMILES for ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium is CCCCCCCCNC(=O)CC/[N+](CC)=C1/C=C(C)C(=C2C(=O)C(c3c(C)cc(N(CC)CCC(=O)CC)cc3O)=C2O)C(O)=C1.
What is the InChIKey of ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium?
The InChIKey is QFMKRVHCHYIFJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H53N3O6/c1-7-11-12-13-14-15-18-39-32(45)17-20-41(10-4)28-22-26(6)34(31(44)24-28)36-37(46)35(38(36)47)33-25(5)21-27(23-30(33)43)40(9-3)19-16-29(42)8-2/h21-24H,7-20H2,1-6H3,(H3,39,43,44,45,46,47)/p+1.
What are the key properties of ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium?
ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium has a molecular weight of 648.87 g/mol, XLogP of 6.79, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium is sourced from PubChem (CID 173464870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).