[6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium

C48H56N5O13+ — CID 58722173

IUPAC[6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)ON3C(=O)CCC3=O)c(C3=C4C=CC([NH+](C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C48H55N5O13/c1-30-8-13-36-41(22-30)62-20-21-63-42-25-35(48-33-11-9-31(49(2)3)23-39(33)65-40-24-32(50(4)5)10-12-34(40)48)38(64-29-47(58)66-53-43(54)14-15-44(53)55)26-37(42)52(28-46(57)60-7)17-19-61-18-16-51(36)27-45(56)59-6/h8-13,22-26,31H,14-21,27-29H2,1-7H3/p+1
InChIKeyXGYBAJLDQXBDES-UHFFFAOYSA-O
MW911.00 g/mol
LogP2.65
Rot. Bonds11

About [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium

[6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium (PubChem CID 58722173) has the molecular formula C48H56N5O13+ and a molecular weight of 911.00 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium
PubChem CID58722173
Molecular FormulaC48H56N5O13+
Molecular Weight911.00 g/mol
Exact Mass910.39
IUPAC Name[6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium
SMILESCOC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)ON3C(=O)CCC3=O)c(C3=C4C=CC([NH+](C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21
InChIInChI=1S/C48H55N5O13/c1-30-8-13-36-41(22-30)62-20-21-63-42-25-35(48-33-11-9-31(49(2)3)23-39(33)65-40-24-32(50(4)5)10-12-34(40)48)38(64-29-47(58)66-53-43(54)14-15-44(53)55)26-37(42)52(28-46(57)60-7)17-19-61-18-16-51(36)27-45(56)59-6/h8-13,22-26,31H,14-21,27-29H2,1-7H3/p+1
InChIKeyXGYBAJLDQXBDES-UHFFFAOYSA-O
XLogP2.65
TPSA176.59 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.00
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium (CID 58722173) is [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium is COC(=O)CN1CCOCCN(CC(=O)OC)c2cc(OCC(=O)ON3C(=O)CCC3=O)c(C3=C4C=CC([NH+](C)C)C=C4Oc4cc(N(C)C)ccc43)cc2OCCOc2cc(C)ccc21.
What is the InChIKey of [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium?
The InChIKey is XGYBAJLDQXBDES-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H55N5O13/c1-30-8-13-36-41(22-30)62-20-21-63-42-25-35(48-33-11-9-31(49(2)3)23-39(33)65-40-24-32(50(4)5)10-12-34(40)48)38(64-29-47(58)66-53-43(54)14-15-44(53)55)26-37(42)52(28-46(57)60-7)17-19-61-18-16-51(36)27-45(56)59-6/h8-13,22-26,31H,14-21,27-29H2,1-7H3/p+1.
What are the key properties of [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium?
[6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium has a molecular weight of 911.00 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[9-[2-(2,5-dioxopyrrolidin-1-yl)oxy-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]-3H-xanthen-3-yl]-dimethylazanium is sourced from PubChem (CID 58722173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).