tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate

C39H48IN4O5+ — CID 25139927

IUPACtert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(c2ccc3c(-c4ccc(I)cc4)c4ccc(=[N+]5CCN(CC(=O)OC(C)(C)C)CC5)cc-4oc3c2)CC1
InChIInChI=1S/C39H48IN4O5/c1-38(2,3)48-35(45)25-41-15-19-43(20-16-41)29-11-13-31-33(23-29)47-34-24-30(12-14-32(34)37(31)27-7-9-28(40)10-8-27)44-21-17-42(18-22-44)26-36(46)49-39(4,5)6/h7-14,23-24H,15-22,25-26H2,1-6H3/q+1
InChIKeyLFHMKHFBGJKZSZ-UHFFFAOYSA-N
MW779.74 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate

tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate (PubChem CID 25139927) has the molecular formula C39H48IN4O5+ and a molecular weight of 779.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate
PubChem CID25139927
Molecular FormulaC39H48IN4O5+
Molecular Weight779.74 g/mol
Exact Mass779.27
IUPAC Nametert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(c2ccc3c(-c4ccc(I)cc4)c4ccc(=[N+]5CCN(CC(=O)OC(C)(C)C)CC5)cc-4oc3c2)CC1
InChIInChI=1S/C39H48IN4O5/c1-38(2,3)48-35(45)25-41-15-19-43(20-16-41)29-11-13-31-33(23-29)47-34-24-30(12-14-32(34)37(31)27-7-9-28(40)10-8-27)44-21-17-42(18-22-44)26-36(46)49-39(4,5)6/h7-14,23-24H,15-22,25-26H2,1-6H3/q+1
InChIKeyLFHMKHFBGJKZSZ-UHFFFAOYSA-N
XLogP5.70
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.74
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-[2-[[4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 90373938
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
CID 123314848
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
CID 170787518
1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
CID 25140221
2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
CID 140772581
tert-butyl 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 170836056
2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid
CID 162450245
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate
CID 163391609
tert-butyl 2-[4-[[(2R)-2-ethyl-4-(4-iodophenyl)piperazin-1-yl]methyl]piperidin-1-yl]acetate
CID 157358178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate (CID 25139927) is tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(c2ccc3c(-c4ccc(I)cc4)c4ccc(=[N+]5CCN(CC(=O)OC(C)(C)C)CC5)cc-4oc3c2)CC1.
What is the InChIKey of tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate?
The InChIKey is LFHMKHFBGJKZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48IN4O5/c1-38(2,3)48-35(45)25-41-15-19-43(20-16-41)29-11-13-31-33(23-29)47-34-24-30(12-14-32(34)37(31)27-7-9-28(40)10-8-27)44-21-17-42(18-22-44)26-36(46)49-39(4,5)6/h7-14,23-24H,15-22,25-26H2,1-6H3/q+1.
What are the key properties of tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate has a molecular weight of 779.74 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[9-(4-iodophenyl)-6-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-ium-1-ylidene]xanthen-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 25139927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).