[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C42H51N4O8+ — CID 172541116

IUPAC[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOc1ccccc1N1CCOCCOCCN(c2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)cc2OC)CCOCC1
InChIInChI=1S/C42H50N4O8/c1-43(2)29-11-13-31-38(25-29)54-39-26-30(44(3)4)12-14-32(39)41(31)33-27-36(40(50-6)28-34(33)42(47)48)46-17-20-51-19-15-45(16-21-52-23-24-53-22-18-46)35-9-7-8-10-37(35)49-5/h7-14,25-28H,15-24H2,1-6H3/p+1
InChIKeyUQWVHRJZVGFWQJ-UHFFFAOYSA-O
MW739.89 g/mol
LogP5.39
Rot. Bonds7

About [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 172541116) has the molecular formula C42H51N4O8+ and a molecular weight of 739.89 g/mol. Its IUPAC name is [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID172541116
Molecular FormulaC42H51N4O8+
Molecular Weight739.89 g/mol
Exact Mass739.37
IUPAC Name[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCOc1ccccc1N1CCOCCOCCN(c2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)cc2OC)CCOCC1
InChIInChI=1S/C42H50N4O8/c1-43(2)29-11-13-31-38(25-29)54-39-26-30(44(3)4)12-14-32(39)41(31)33-27-36(40(50-6)28-34(33)42(47)48)46-17-20-51-19-15-45(16-21-52-23-24-53-22-18-46)35-9-7-8-10-37(35)49-5/h7-14,25-28H,15-24H2,1-6H3/p+1
InChIKeyUQWVHRJZVGFWQJ-UHFFFAOYSA-O
XLogP5.39
TPSA109.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
CID 175727431
CID 175727431
CID 59839451
CID 59839451
[9-[2,6-dicarboxy-4-(2,5-dioxopyrrol-1-yl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158668375
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
[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
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
[9-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172945155
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
[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
CID 11505665
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 172541116) is [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COc1ccccc1N1CCOCCOCCN(c2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)cc2OC)CCOCC1.
What is the InChIKey of [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is UQWVHRJZVGFWQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H50N4O8/c1-43(2)29-11-13-31-38(25-29)54-39-26-30(44(3)4)12-14-32(39)41(31)33-27-36(40(50-6)28-34(33)42(47)48)46-17-20-51-19-15-45(16-21-52-23-24-53-22-18-46)35-9-7-8-10-37(35)49-5/h7-14,25-28H,15-24H2,1-6H3/p+1.
What are the key properties of [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 739.89 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 172541116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).