1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one

C35H41N4O5+ — CID 91276684

IUPAC1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc3c(-c4c(OC)cccc4OC)c4ccc(=[N+]5CCN(C(=O)CC)CC5)cc-4oc3c2)CC1
InChIInChI=1S/C35H41N4O5/c1-5-32(40)38-18-14-36(15-19-38)24-10-12-26-30(22-24)44-31-23-25(37-16-20-39(21-17-37)33(41)6-2)11-13-27(31)34(26)35-28(42-3)8-7-9-29(35)43-4/h7-13,22-23H,5-6,14-21H2,1-4H3/q+1
InChIKeyILNPOAPZHPNLDN-UHFFFAOYSA-N
MW597.74 g/mol
LogP4.30
Rot. Bonds6

About 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one

1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one (PubChem CID 91276684) has the molecular formula C35H41N4O5+ and a molecular weight of 597.74 g/mol. Its IUPAC name is 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
PubChem CID91276684
Molecular FormulaC35H41N4O5+
Molecular Weight597.74 g/mol
Exact Mass597.31
IUPAC Name1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc3c(-c4c(OC)cccc4OC)c4ccc(=[N+]5CCN(C(=O)CC)CC5)cc-4oc3c2)CC1
InChIInChI=1S/C35H41N4O5/c1-5-32(40)38-18-14-36(15-19-38)24-10-12-26-30(22-24)44-31-23-25(37-16-20-39(21-17-37)33(41)6-2)11-13-27(31)34(26)35-28(42-3)8-7-9-29(35)43-4/h7-13,22-23H,5-6,14-21H2,1-4H3/q+1
InChIKeyILNPOAPZHPNLDN-UHFFFAOYSA-N
XLogP4.30
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.74
LogP ≤ 54.30
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

4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
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
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
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-methylbenzoate
CID 140772598
1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
CID 25140221
2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid
CID 166026334
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]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]benzoic acid
CID 156625905
2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
CID 140772581
2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772589
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one (CID 91276684) is 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc3c(-c4c(OC)cccc4OC)c4ccc(=[N+]5CCN(C(=O)CC)CC5)cc-4oc3c2)CC1.
What is the InChIKey of 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one?
The InChIKey is ILNPOAPZHPNLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N4O5/c1-5-32(40)38-18-14-36(15-19-38)24-10-12-26-30(22-24)44-31-23-25(37-16-20-39(21-17-37)33(41)6-2)11-13-27(31)34(26)35-28(42-3)8-7-9-29(35)43-4/h7-13,22-23H,5-6,14-21H2,1-4H3/q+1.
What are the key properties of 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one?
1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one has a molecular weight of 597.74 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-(2,6-dimethoxyphenyl)-6-(4-propanoylpiperazin-1-ium-1-ylidene)xanthen-3-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91276684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).