3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium

C34H52N3O4+ — CID 176885804

IUPAC3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium
SMILESCCCN(CCC)c1ccc(C2=C(O)C(c3ccc(N(CCC)CCC[N+](CC)(CC)CC)cc3O)=C2O)c(O)c1
InChIInChI=1S/C34H51N3O4/c1-7-18-35(19-8-2)25-14-16-27(29(38)23-25)31-33(40)32(34(31)41)28-17-15-26(24-30(28)39)36(20-9-3)21-13-22-37(10-4,11-5)12-6/h14-17,23-24H,7-13,18-22H2,1-6H3,(H3-,38,39,40,41)/p+1
InChIKeyJSPJKJVCXFOTKN-UHFFFAOYSA-O
MW566.81 g/mol
LogP7.46
Rot. Bonds17

About 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium

3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium (PubChem CID 176885804) has the molecular formula C34H52N3O4+ and a molecular weight of 566.81 g/mol. Its IUPAC name is 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium.

Molecular Properties

Compound Name3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium
PubChem CID176885804
Molecular FormulaC34H52N3O4+
Molecular Weight566.81 g/mol
Exact Mass566.40
IUPAC Name3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium
SMILESCCCN(CCC)c1ccc(C2=C(O)C(c3ccc(N(CCC)CCC[N+](CC)(CC)CC)cc3O)=C2O)c(O)c1
InChIInChI=1S/C34H51N3O4/c1-7-18-35(19-8-2)25-14-16-27(29(38)23-25)31-33(40)32(34(31)41)28-17-15-26(24-30(28)39)36(20-9-3)21-13-22-37(10-4,11-5)12-6/h14-17,23-24H,7-13,18-22H2,1-6H3,(H3-,38,39,40,41)/p+1
InChIKeyJSPJKJVCXFOTKN-UHFFFAOYSA-O
XLogP7.46
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(dibutylamino)-2-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]phenoxy]ethyl N,N-diethylcarbamodithioate
CID 122233576
[4-(dipropylamino)-2-hydroxyphenyl]iminoazanium
CID 135608509
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
CID 173464905
2-(2-aminoethyl)-5-(dibutylamino)phenol
CID 170868882
(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
5-[2-(dimethylamino)ethyl-propylamino]-2-(1-hydroxyethyl)phenol
CID 79603080
5-[ethyl(propyl)amino]-2-(1-hydroxyethyl)phenol
CID 79603748
ethane;4-methyl-N,N-dipropylaniline
CID 143993396
2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
CID 142724824
N-[5-(dibutylamino)-2-[(3E)-2-hydroxy-3-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 136988283
4-(dibutylamino)-2,6-diphenylphenol
CID 22095865

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium?
The IUPAC name of 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium (CID 176885804) is 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium.
What is the SMILES notation for 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium?
The canonical SMILES for 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium is CCCN(CCC)c1ccc(C2=C(O)C(c3ccc(N(CCC)CCC[N+](CC)(CC)CC)cc3O)=C2O)c(O)c1.
What is the InChIKey of 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium?
The InChIKey is JSPJKJVCXFOTKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H51N3O4/c1-7-18-35(19-8-2)25-14-16-27(29(38)23-25)31-33(40)32(34(31)41)28-17-15-26(24-30(28)39)36(20-9-3)21-13-22-37(10-4,11-5)12-6/h14-17,23-24H,7-13,18-22H2,1-6H3,(H3-,38,39,40,41)/p+1.
What are the key properties of 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium?
3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium has a molecular weight of 566.81 g/mol, XLogP of 7.46, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium is sourced from PubChem (CID 176885804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).