4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate

C30H32N4O3 — CID 172827740

IUPAC4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
SMILESCN1CCN(c2ccc3c(-c4ccc(C(=O)[O-])cc4)c4ccc(=[N+]5CCN(C)CC5)cc-4oc3c2)CC1
InChIInChI=1S/C30H32N4O3/c1-31-11-15-33(16-12-31)23-7-9-25-27(19-23)37-28-20-24(34-17-13-32(2)14-18-34)8-10-26(28)29(25)21-3-5-22(6-4-21)30(35)36/h3-10,19-20H,11-18H2,1-2H3
InChIKeyVCGCNAJAXPNQEX-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.04
Rot. Bonds3

About 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate

4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate (PubChem CID 172827740) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate.

Molecular Properties

Compound Name4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
PubChem CID172827740
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
SMILESCN1CCN(c2ccc3c(-c4ccc(C(=O)[O-])cc4)c4ccc(=[N+]5CCN(C)CC5)cc-4oc3c2)CC1
InChIInChI=1S/C30H32N4O3/c1-31-11-15-33(16-12-31)23-7-9-25-27(19-23)37-28-20-24(34-17-13-32(2)14-18-34)8-10-26(28)29(25)21-3-5-22(6-4-21)30(35)36/h3-10,19-20H,11-18H2,1-2H3
InChIKeyVCGCNAJAXPNQEX-UHFFFAOYSA-N
XLogP2.04
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
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
1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
CID 91276684
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]benzoic acid;carbon dioxide
CID 159243525
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2-ethoxy-2-oxoethyl)-3,5,6-trifluorobenzoate
CID 162450217
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 162450269
1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
CID 25140221
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
1-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)ethanol
CID 170787518

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate?
The IUPAC name of 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate (CID 172827740) is 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate.
What is the SMILES notation for 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate?
The canonical SMILES for 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate is CN1CCN(c2ccc3c(-c4ccc(C(=O)[O-])cc4)c4ccc(=[N+]5CCN(C)CC5)cc-4oc3c2)CC1.
What is the InChIKey of 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate?
The InChIKey is VCGCNAJAXPNQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-31-11-15-33(16-12-31)23-7-9-25-27(19-23)37-28-20-24(34-17-13-32(2)14-18-34)8-10-26(28)29(25)21-3-5-22(6-4-21)30(35)36/h3-10,19-20H,11-18H2,1-2H3.
What are the key properties of 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate?
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate has a molecular weight of 496.61 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate is sourced from PubChem (CID 172827740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).