[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C47H52N5O7+ — CID 102112388

IUPAC[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)c4ccc(C(=O)O)c(-c5c6ccc(=[N+](CC)CC)cc-6oc6cc(N(CC)CC)ccc56)c4)CC3)c(=O)oc2c1
InChIInChI=1S/C47H51N5O7/c1-7-48(8-2)32-15-13-30-25-39(47(57)59-40(30)27-32)45(54)52-23-21-51(22-24-52)44(53)31-14-18-35(46(55)56)38(26-31)43-36-19-16-33(49(9-3)10-4)28-41(36)58-42-29-34(17-20-37(42)43)50(11-5)12-6/h13-20,25-29H,7-12,21-24H2,1-6H3/p+1
InChIKeyHVJPJWNDTNZLJB-UHFFFAOYSA-O
MW798.96 g/mol
LogP7.11
Rot. Bonds12

About [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 102112388) has the molecular formula C47H52N5O7+ and a molecular weight of 798.96 g/mol. Its IUPAC name is [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID102112388
Molecular FormulaC47H52N5O7+
Molecular Weight798.96 g/mol
Exact Mass798.39
IUPAC Name[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)c4ccc(C(=O)O)c(-c5c6ccc(=[N+](CC)CC)cc-6oc6cc(N(CC)CC)ccc56)c4)CC3)c(=O)oc2c1
InChIInChI=1S/C47H51N5O7/c1-7-48(8-2)32-15-13-30-25-39(47(57)59-40(30)27-32)45(54)52-23-21-51(22-24-52)44(53)31-14-18-35(46(55)56)38(26-31)43-36-19-16-33(49(9-3)10-4)28-41(36)58-42-29-34(17-20-37(42)43)50(11-5)12-6/h13-20,25-29H,7-12,21-24H2,1-6H3/p+1
InChIKeyHVJPJWNDTNZLJB-UHFFFAOYSA-O
XLogP7.11
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112383
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
acetyloxymethyl 7-(ethanethioylamino)-2-oxochromene-3-carboxylate;[9-(2-carboxy-4-methylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 160580120
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 70982298
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
CID 138400364

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 102112388) is [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)c4ccc(C(=O)O)c(-c5c6ccc(=[N+](CC)CC)cc-6oc6cc(N(CC)CC)ccc56)c4)CC3)c(=O)oc2c1.
What is the InChIKey of [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is HVJPJWNDTNZLJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H51N5O7/c1-7-48(8-2)32-15-13-30-25-39(47(57)59-40(30)27-32)45(54)52-23-21-51(22-24-52)44(53)31-14-18-35(46(55)56)38(26-31)43-36-19-16-33(49(9-3)10-4)28-41(36)58-42-29-34(17-20-37(42)43)50(11-5)12-6/h13-20,25-29H,7-12,21-24H2,1-6H3/p+1.
What are the key properties of [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 798.96 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 102112388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).