[9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium

C48H59N4O11+ — CID 70988300

IUPAC[9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
SMILESCNCc1ccc2c(-c3cc4c(cc3OCC(=O)OC(C)(C)C)N(CC(=O)OC)CCOCCN(CC(=O)OC)c3ccc(C)cc3OCCO4)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C48H59N4O11/c1-31-10-15-37-42(22-31)59-20-21-60-43-25-36(47-34-13-11-32(27-49-5)23-40(34)62-41-24-33(50(6)7)12-14-35(41)47)39(61-30-46(55)63-48(2,3)4)26-38(43)52(29-45(54)57-9)17-19-58-18-16-51(37)28-44(53)56-8/h10-15,22-26,49H,16-21,27-30H2,1-9H3/q+1
InChIKeyCIUPGXZRKUZEAC-UHFFFAOYSA-N
MW868.02 g/mol
LogP5.43
Rot. Bonds10

About [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium

[9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 70988300) has the molecular formula C48H59N4O11+ and a molecular weight of 868.02 g/mol. Its IUPAC name is [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID70988300
Molecular FormulaC48H59N4O11+
Molecular Weight868.02 g/mol
Exact Mass867.42
IUPAC Name[9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
SMILESCNCc1ccc2c(-c3cc4c(cc3OCC(=O)OC(C)(C)C)N(CC(=O)OC)CCOCCN(CC(=O)OC)c3ccc(C)cc3OCCO4)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C48H59N4O11/c1-31-10-15-37-42(22-31)59-20-21-60-43-25-36(47-34-13-11-32(27-49-5)23-40(34)62-41-24-33(50(6)7)12-14-35(41)47)39(61-30-46(55)63-48(2,3)4)26-38(43)52(29-45(54)57-9)17-19-58-18-16-51(37)28-44(53)56-8/h10-15,22-26,49H,16-21,27-30H2,1-9H3/q+1
InChIKeyCIUPGXZRKUZEAC-UHFFFAOYSA-N
XLogP5.43
TPSA150.48 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.02
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium (CID 70988300) is [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium is CNCc1ccc2c(-c3cc4c(cc3OCC(=O)OC(C)(C)C)N(CC(=O)OC)CCOCCN(CC(=O)OC)c3ccc(C)cc3OCCO4)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is CIUPGXZRKUZEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N4O11/c1-31-10-15-37-42(22-31)59-20-21-60-43-25-36(47-34-13-11-32(27-49-5)23-40(34)62-41-24-33(50(6)7)12-14-35(41)47)39(61-30-46(55)63-48(2,3)4)26-38(43)52(29-45(54)57-9)17-19-58-18-16-51(37)28-44(53)56-8/h10-15,22-26,49H,16-21,27-30H2,1-9H3/q+1.
What are the key properties of [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium?
[9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 868.02 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 70988300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).