[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C54H42N5O12+ — CID 25078204

IUPAC[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCc4ccc(C(=O)NCc5c(O)ccc6c(-c7ccc(C(=O)O)cc7C(=O)O)c7ccc(=O)cc-7oc56)nc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C54H41N5O12/c1-58(2)30-8-13-35-44(21-30)70-45-22-31(59(3)4)9-14-36(45)47(35)33-11-6-28(19-39(33)53(66)67)50(62)56-25-27-5-17-42(55-24-27)51(63)57-26-41-43(61)18-16-38-48(37-15-10-32(60)23-46(37)71-49(38)41)34-12-7-29(52(64)65)20-40(34)54(68)69/h5-24H,25-26H2,1-4H3,(H5-,56,57,60,61,62,63,64,65,66,67,68,69)/p+1
InChIKeyTXJADPCNHOZRKN-UHFFFAOYSA-O
MW952.95 g/mol
LogP7.24
Rot. Bonds12

About [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 25078204) has the molecular formula C54H42N5O12+ and a molecular weight of 952.95 g/mol. Its IUPAC name is [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID25078204
Molecular FormulaC54H42N5O12+
Molecular Weight952.95 g/mol
Exact Mass952.28
IUPAC Name[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCc4ccc(C(=O)NCc5c(O)ccc6c(-c7ccc(C(=O)O)cc7C(=O)O)c7ccc(=O)cc-7oc56)nc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C54H41N5O12/c1-58(2)30-8-13-35-44(21-30)70-45-22-31(59(3)4)9-14-36(45)47(35)33-11-6-28(19-39(33)53(66)67)50(62)56-25-27-5-17-42(55-24-27)51(63)57-26-41-43(61)18-16-38-48(37-15-10-32(60)23-46(37)71-49(38)41)34-12-7-29(52(64)65)20-40(34)54(68)69/h5-24H,25-26H2,1-4H3,(H5-,56,57,60,61,62,63,64,65,66,67,68,69)/p+1
InChIKeyTXJADPCNHOZRKN-UHFFFAOYSA-O
XLogP7.24
TPSA252.82 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500952.95
LogP ≤ 57.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-3,6-dichloro-4-[[(2E,4E)-6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylamino]-6-oxohexa-2,4-dienyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 25083972
4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 89232365
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716841
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102587701
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 158871058
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[9-[2-carboxy-4-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102514796
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 25078204) is [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCc4ccc(C(=O)NCc5c(O)ccc6c(-c7ccc(C(=O)O)cc7C(=O)O)c7ccc(=O)cc-7oc56)nc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is TXJADPCNHOZRKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H41N5O12/c1-58(2)30-8-13-35-44(21-30)70-45-22-31(59(3)4)9-14-36(45)47(35)33-11-6-28(19-39(33)53(66)67)50(62)56-25-27-5-17-42(55-24-27)51(63)57-26-41-43(61)18-16-38-48(37-15-10-32(60)23-46(37)71-49(38)41)34-12-7-29(52(64)65)20-40(34)54(68)69/h5-24H,25-26H2,1-4H3,(H5-,56,57,60,61,62,63,64,65,66,67,68,69)/p+1.
What are the key properties of [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 952.95 g/mol, XLogP of 7.24, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 25078204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).