[9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium

C35H48N3S+ — CID 144754157

IUPAC[9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium
SMILESCCCCN(CCCC)c1ccc(-c2c3ccc(=[N+](CC)CC)cc-3sc3cc(N(CC)CC)ccc23)cc1
InChIInChI=1S/C35H48N3S/c1-7-13-23-38(24-14-8-2)28-17-15-27(16-18-28)35-31-21-19-29(36(9-3)10-4)25-33(31)39-34-26-30(20-22-32(34)35)37(11-5)12-6/h15-22,25-26H,7-14,23-24H2,1-6H3/q+1
InChIKeyKFPIOQIXRYXOQD-UHFFFAOYSA-N
MW542.86 g/mol
LogP8.74
Rot. Bonds13

About [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium

[9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium (PubChem CID 144754157) has the molecular formula C35H48N3S+ and a molecular weight of 542.86 g/mol. Its IUPAC name is [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium
PubChem CID144754157
Molecular FormulaC35H48N3S+
Molecular Weight542.86 g/mol
Exact Mass542.36
IUPAC Name[9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium
SMILESCCCCN(CCCC)c1ccc(-c2c3ccc(=[N+](CC)CC)cc-3sc3cc(N(CC)CC)ccc23)cc1
InChIInChI=1S/C35H48N3S/c1-7-13-23-38(24-14-8-2)28-17-15-27(16-18-28)35-31-21-19-29(36(9-3)10-4)25-33(31)39-34-26-30(20-22-32(34)35)37(11-5)12-6/h15-22,25-26H,7-14,23-24H2,1-6H3/q+1
InChIKeyKFPIOQIXRYXOQD-UHFFFAOYSA-N
XLogP8.74
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.86
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
CID 44565969
[6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 44566092
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
CID 24782964
[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
CID 66563440
[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102166653
[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
CID 160946674
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide
CID 46893107
N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline
CID 102315349
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium
CID 11190312
[6-(diethylamino)-9-[(1Z,3Z)-1-[3-(diethylamino)propyl-methylamino]penta-1,3-dienyl]xanthen-3-ylidene]-diethylazanium
CID 139325258

Frequently Asked Questions

What is the IUPAC name of [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium (CID 144754157) is [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium is CCCCN(CCCC)c1ccc(-c2c3ccc(=[N+](CC)CC)cc-3sc3cc(N(CC)CC)ccc23)cc1.
What is the InChIKey of [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium?
The InChIKey is KFPIOQIXRYXOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3S/c1-7-13-23-38(24-14-8-2)28-17-15-27(16-18-28)35-31-21-19-29(36(9-3)10-4)25-33(31)39-34-26-30(20-22-32(34)35)37(11-5)12-6/h15-22,25-26H,7-14,23-24H2,1-6H3/q+1.
What are the key properties of [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium?
[9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium has a molecular weight of 542.86 g/mol, XLogP of 8.74, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(dibutylamino)phenyl]-6-(diethylamino)thioxanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 144754157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).