2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium

C44H44N3O7+ — CID 123711522

IUPAC2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/CC)CCC4CCN5CCCc6c5c4cc4cc(C(=O)O)c(=O)oc64)cc-3oc2c1
InChIInChI=1S/C44H43N3O7/c1-4-45(5-2)28-13-15-32-37(24-28)53-38-25-29(14-16-33(38)39(32)30-10-7-8-11-31(30)42(48)49)46(6-3)20-17-26-18-21-47-19-9-12-34-40(47)35(26)22-27-23-36(43(50)51)44(52)54-41(27)34/h7-8,10-11,13-16,22-26H,4-6,9,12,17-21H2,1-3H3,(H-,48,49,50,51)/p+1
InChIKeyOIKDMDRZFXAFDE-UHFFFAOYSA-O
MW726.85 g/mol
LogP7.68
Rot. Bonds10

About 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium

2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium (PubChem CID 123711522) has the molecular formula C44H44N3O7+ and a molecular weight of 726.85 g/mol. Its IUPAC name is 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium
PubChem CID123711522
Molecular FormulaC44H44N3O7+
Molecular Weight726.85 g/mol
Exact Mass726.32
IUPAC Name2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/CC)CCC4CCN5CCCc6c5c4cc4cc(C(=O)O)c(=O)oc64)cc-3oc2c1
InChIInChI=1S/C44H43N3O7/c1-4-45(5-2)28-13-15-32-37(24-28)53-38-25-29(14-16-33(38)39(32)30-10-7-8-11-31(30)42(48)49)46(6-3)20-17-26-18-21-47-19-9-12-34-40(47)35(26)22-27-23-36(43(50)51)44(52)54-41(27)34/h7-8,10-11,13-16,22-26H,4-6,9,12,17-21H2,1-3H3,(H-,48,49,50,51)/p+1
InChIKeyOIKDMDRZFXAFDE-UHFFFAOYSA-O
XLogP7.68
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.85
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 157233214
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112388
[9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112383
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029

Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium?
The IUPAC name of 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium (CID 123711522) is 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium?
The canonical SMILES for 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](/CC)CCC4CCN5CCCc6c5c4cc4cc(C(=O)O)c(=O)oc64)cc-3oc2c1.
What is the InChIKey of 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium?
The InChIKey is OIKDMDRZFXAFDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H43N3O7/c1-4-45(5-2)28-13-15-32-37(24-28)53-38-25-29(14-16-33(38)39(32)30-10-7-8-11-31(30)42(48)49)46(6-3)20-17-26-18-21-47-19-9-12-34-40(47)35(26)22-27-23-36(43(50)51)44(52)54-41(27)34/h7-8,10-11,13-16,22-26H,4-6,9,12,17-21H2,1-3H3,(H-,48,49,50,51)/p+1.
What are the key properties of 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium?
2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium has a molecular weight of 726.85 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxy-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl)ethyl-[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 123711522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).