2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate

C44H52N4O11 — CID 58722140

About 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate

2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate (PubChem CID 58722140) has the molecular formula C44H52N4O11 and a molecular weight of 812.92 g/mol. Its IUPAC name is 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate.

Molecular Properties

• Compound Name: 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate
• PubChem CID: 58722140
• Molecular Formula: C44H52N4O11
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.36
• IUPAC Name: 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate
• SMILES: COC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)[O-])c(C3=C4C=CC([NH+](C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21
• InChI: InChI=1S/C44H52N4O11/c1-28-8-13-34-39(20-28)56-18-19-57-40-23-33(44-31-11-9-29(45(2)3)21-37(31)59-38-22-30(46(4)5)10-12-32(38)44)36(58-27-41(49)50)24-35(40)48(26-43(52)54-7)15-17-55-16-14-47(34)25-42(51)53-6/h8-13,20-24,29H,14-19,25-27H2,1-7H3,(H,49,50)
• InChIKey: FFBYSOULUMIWPF-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 153.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.92
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate?

The IUPAC name of 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate (CID 58722140) is 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate.

What is the SMILES notation for 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate?

The canonical SMILES for 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate is COC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)[O-])c(C3=C4C=CC([NH+](C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21.

What is the InChIKey of 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate?

The InChIKey is FFBYSOULUMIWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O11/c1-28-8-13-34-39(20-28)56-18-19-57-40-23-33(44-31-11-9-29(45(2)3)21-37(31)59-38-22-30(46(4)5)10-12-32(38)44)36(58-27-41(49)50)24-35(40)48(26-43(52)54-7)15-17-55-16-14-47(34)25-42(51)53-6/h8-13,20-24,29H,14-19,25-27H2,1-7H3,(H,49,50).

What are the key properties of 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate?

2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate has a molecular weight of 812.92 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[6-(dimethylamino)-3-(dimethylazaniumyl)-3H-xanthen-9-yl]-12,18-bis(2-methoxy-2-oxoethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-9-yl]oxy]acetate is sourced from PubChem (CID 58722140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).