2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

C40H43N4O8- — CID 23400616

IUPAC2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCc1ccc2c(c1)OCCOc1cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc1N(CC(=O)[O-])CCOCCN2CC(=O)[O-]
InChIInChI=1S/C40H44N4O8/c1-26-6-12-32-36(20-26)50-18-19-51-37-21-27(7-13-33(37)44(25-39(47)48)15-17-49-16-14-43(32)24-38(45)46)40-30-10-8-28(41(2)3)22-34(30)52-35-23-29(42(4)5)9-11-31(35)40/h6-13,20-23H,14-19,24-25H2,1-5H3,(H-,45,46,47,48)/p-1
InChIKeyGBVBYPRDFYQUMH-UHFFFAOYSA-M
MW707.80 g/mol
LogP2.21
Rot. Bonds6

About 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (PubChem CID 23400616) has the molecular formula C40H43N4O8- and a molecular weight of 707.80 g/mol. Its IUPAC name is 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.

Molecular Properties

Compound Name2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
PubChem CID23400616
Molecular FormulaC40H43N4O8-
Molecular Weight707.80 g/mol
Exact Mass707.31
IUPAC Name2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCc1ccc2c(c1)OCCOc1cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc1N(CC(=O)[O-])CCOCCN2CC(=O)[O-]
InChIInChI=1S/C40H44N4O8/c1-26-6-12-32-36(20-26)50-18-19-51-37-21-27(7-13-33(37)44(25-39(47)48)15-17-49-16-14-43(32)24-38(45)46)40-30-10-8-28(41(2)3)22-34(30)52-35-23-29(42(4)5)9-11-31(35)40/h6-13,20-23H,14-19,24-25H2,1-5H3,(H-,45,46,47,48)/p-1
InChIKeyGBVBYPRDFYQUMH-UHFFFAOYSA-M
XLogP2.21
TPSA133.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.80
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate with MolForge

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Related Compounds

[9-[12,18-bis[2-[bis(carboxymethyl)amino]-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 10306651
[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
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58321364
[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
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
CID 175727431
CID 175727431
[9-(4-boronophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;bis(3-(dimethylamino)phenol);(4-formylphenyl)boronic acid
CID 159302622
[6-(dimethylamino)-9-[2-(20,23,28,31-tetraoxa-1,3,6,9,12,15,17-heptazatetracyclo[15.8.8.02,6.012,16]tritriaconta-2,4,13,15-tetraen-9-yl)pyrimidin-5-yl]xanthen-3-ylidene]-dimethylazanium chloride
CID 45275901
[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10388578
[9-[2,6-dicarboxy-4-(2,5-dioxopyrrol-1-yl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158668375

Frequently Asked Questions

What is the IUPAC name of 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The IUPAC name of 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (CID 23400616) is 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.
What is the SMILES notation for 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The canonical SMILES for 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is Cc1ccc2c(c1)OCCOc1cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc1N(CC(=O)[O-])CCOCCN2CC(=O)[O-].
What is the InChIKey of 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The InChIKey is GBVBYPRDFYQUMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H44N4O8/c1-26-6-12-32-36(20-26)50-18-19-51-37-21-27(7-13-33(37)44(25-39(47)48)15-17-49-16-14-43(32)24-38(45)46)40-30-10-8-28(41(2)3)22-34(30)52-35-23-29(42(4)5)9-11-31(35)40/h6-13,20-23H,14-19,24-25H2,1-5H3,(H-,45,46,47,48)/p-1.
What are the key properties of 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate has a molecular weight of 707.80 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-(carboxylatomethyl)-22-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is sourced from PubChem (CID 23400616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).