[3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium

C32H48N2O4+2 — CID 57321881

IUPAC[3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C=C(N(CCCC)CCCC)C=CC1=C1/C(=[O+]/[H])C(c2ccc(N(CCCC)CCCC)cc2O)C1O
InChIInChI=1S/C32H46N2O4/c1-5-9-17-33(18-10-6-2)23-13-15-25(27(35)21-23)29-31(37)30(32(29)38)26-16-14-24(22-28(26)36)34(19-11-7-3)20-12-8-4/h13-16,21-22,29,31,35,37H,5-12,17-20H2,1-4H3/p+2
InChIKeyXVNBFCGCZNZUSM-UHFFFAOYSA-P
MW524.75 g/mol
LogP6.00
Rot. Bonds15

About [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium

[3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium (PubChem CID 57321881) has the molecular formula C32H48N2O4+2 and a molecular weight of 524.75 g/mol. Its IUPAC name is [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium.

Molecular Properties

Compound Name[3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium
PubChem CID57321881
Molecular FormulaC32H48N2O4+2
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Name[3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C=C(N(CCCC)CCCC)C=CC1=C1/C(=[O+]/[H])C(c2ccc(N(CCCC)CCCC)cc2O)C1O
InChIInChI=1S/C32H46N2O4/c1-5-9-17-33(18-10-6-2)23-13-15-25(27(35)21-23)29-31(37)30(32(29)38)26-16-14-24(22-28(26)36)34(19-11-7-3)20-12-8-4/h13-16,21-22,29,31,35,37H,5-12,17-20H2,1-4H3/p+2
InChIKeyXVNBFCGCZNZUSM-UHFFFAOYSA-P
XLogP6.00
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-4-oxo-2-sulfanylcyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 177401248
2-(2-aminoethyl)-5-(dibutylamino)phenol
CID 170868882
2,4-bis[4-(diethylamino)-2-hydroxyphenyl]-2-methylcyclobutane-1,3-diol
CID 163863619
carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 57092048
2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol
CID 159932598
[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium
CID 91099641
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-fluoroaniline
CID 15399711
2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid
CID 150857297
N,N-dibutyl-3-methylaniline
CID 15332677
3-(dioctylamino)phenol
CID 15734569
[4-(dipropylamino)-2-hydroxyphenyl]iminoazanium
CID 135608509

Frequently Asked Questions

What is the IUPAC name of [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium?
The IUPAC name of [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium (CID 57321881) is [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium.
What is the SMILES notation for [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium?
The canonical SMILES for [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium is [H]/[O+]=C1\C=C(N(CCCC)CCCC)C=CC1=C1/C(=[O+]/[H])C(c2ccc(N(CCCC)CCCC)cc2O)C1O.
What is the InChIKey of [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium?
The InChIKey is XVNBFCGCZNZUSM-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H46N2O4/c1-5-9-17-33(18-10-6-2)23-13-15-25(27(35)21-23)29-31(37)30(32(29)38)26-16-14-24(22-28(26)36)34(19-11-7-3)20-12-8-4/h13-16,21-22,29,31,35,37H,5-12,17-20H2,1-4H3/p+2.
What are the key properties of [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium?
[3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium has a molecular weight of 524.75 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium is sourced from PubChem (CID 57321881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).