[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium

C43H67N2O3+ — CID 91099641

IUPAC[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium
SMILESCCCCCCN(CCCCCC)c1ccc(C2C(=O)C(=C3C=CC(=[N+](CCCCCC)CCCCCC)C=C3C)C(=O)C2O)c(C)c1
InChIInChI=1S/C43H67N2O3/c1-7-11-15-19-27-44(28-20-16-12-8-2)35-23-25-37(33(5)31-35)39-41(46)40(43(48)42(39)47)38-26-24-36(32-34(38)6)45(29-21-17-13-9-3)30-22-18-14-10-4/h23-26,31-32,39,42,47H,7-22,27-30H2,1-6H3/q+1
InChIKeyIAAAMUYXDIQVFZ-UHFFFAOYSA-N
MW660.02 g/mol
LogP9.99
Rot. Bonds22

About [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium

[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium (PubChem CID 91099641) has the molecular formula C43H67N2O3+ and a molecular weight of 660.02 g/mol. Its IUPAC name is [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium.

Molecular Properties

Compound Name[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium
PubChem CID91099641
Molecular FormulaC43H67N2O3+
Molecular Weight660.02 g/mol
Exact Mass659.51
IUPAC Name[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium
SMILESCCCCCCN(CCCCCC)c1ccc(C2C(=O)C(=C3C=CC(=[N+](CCCCCC)CCCCCC)C=C3C)C(=O)C2O)c(C)c1
InChIInChI=1S/C43H67N2O3/c1-7-11-15-19-27-44(28-20-16-12-8-2)35-23-25-37(33(5)31-35)39-41(46)40(43(48)42(39)47)38-26-24-36(32-34(38)6)45(29-21-17-13-9-3)30-22-18-14-10-4/h23-26,31-32,39,42,47H,7-22,27-30H2,1-6H3/q+1
InChIKeyIAAAMUYXDIQVFZ-UHFFFAOYSA-N
XLogP9.99
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.02
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
CID 173464905
(4Z)-2-[6-(dihexylamino)-1-benzothiophen-2-yl]-4-(6-dihexylazaniumylidene-1-benzothiophen-2-ylidene)-3-oxocyclobuten-1-olate
CID 140909470
2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate
CID 101177654
N,N-diheptyl-4-methylaniline
CID 20558578
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 57092048
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264
[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium
CID 173464858
3-(dioctylamino)phenol
CID 15734569
[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 123670654
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
[4-[3-[4-[bis(4-ethoxy-4-oxobutyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-bis(4-ethoxy-4-oxobutyl)azanium
CID 89016802

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium?
The IUPAC name of [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium (CID 91099641) is [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium.
What is the SMILES notation for [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium?
The canonical SMILES for [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium is CCCCCCN(CCCCCC)c1ccc(C2C(=O)C(=C3C=CC(=[N+](CCCCCC)CCCCCC)C=C3C)C(=O)C2O)c(C)c1.
What is the InChIKey of [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium?
The InChIKey is IAAAMUYXDIQVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67N2O3/c1-7-11-15-19-27-44(28-20-16-12-8-2)35-23-25-37(33(5)31-35)39-41(46)40(43(48)42(39)47)38-26-24-36(32-34(38)6)45(29-21-17-13-9-3)30-22-18-14-10-4/h23-26,31-32,39,42,47H,7-22,27-30H2,1-6H3/q+1.
What are the key properties of [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium?
[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium has a molecular weight of 660.02 g/mol, XLogP of 9.99, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium is sourced from PubChem (CID 91099641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).