[9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C47H55N4O13+ — CID 23400610

IUPAC[9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)OCOC(C)=O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C47H55N4O13/c1-30-9-14-37-42(21-30)59-19-20-60-43-24-36(47-34-12-10-32(48(3)4)22-40(34)64-41-23-33(49(5)6)11-13-35(41)47)39(61-28-46(55)63-29-62-31(2)52)25-38(43)51(27-45(54)57-8)16-18-58-17-15-50(37)26-44(53)56-7/h9-14,21-25H,15-20,26-29H2,1-8H3/q+1
InChIKeySEIKFTJLVDDOGM-UHFFFAOYSA-N
MW883.97 g/mol
LogP4.50
Rot. Bonds11

About [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 23400610) has the molecular formula C47H55N4O13+ and a molecular weight of 883.97 g/mol. Its IUPAC name is [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID23400610
Molecular FormulaC47H55N4O13+
Molecular Weight883.97 g/mol
Exact Mass883.38
IUPAC Name[9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)OCOC(C)=O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C47H55N4O13/c1-30-9-14-37-42(21-30)59-19-20-60-43-24-36(47-34-12-10-32(48(3)4)22-40(34)64-41-23-33(49(5)6)11-13-35(41)47)39(61-28-46(55)63-29-62-31(2)52)25-38(43)51(27-45(54)57-8)16-18-58-17-15-50(37)26-44(53)56-7/h9-14,21-25H,15-20,26-29H2,1-8H3/q+1
InChIKeySEIKFTJLVDDOGM-UHFFFAOYSA-N
XLogP4.50
TPSA167.99 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.97
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 23400610) is [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)OCOC(C)=O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)cc2OCCOc2cc(C)ccc21.
What is the InChIKey of [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is SEIKFTJLVDDOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N4O13/c1-30-9-14-37-42(21-30)59-19-20-60-43-24-36(47-34-12-10-32(48(3)4)22-40(34)64-41-23-33(49(5)6)11-13-35(41)47)39(61-28-46(55)63-29-62-31(2)52)25-38(43)51(27-45(54)57-8)16-18-58-17-15-50(37)26-44(53)56-7/h9-14,21-25H,15-20,26-29H2,1-8H3/q+1.
What are the key properties of [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 883.97 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[9-[2-(acetyloxymethoxy)-2-oxoethoxy]-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-8-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 23400610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).