[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

C53H41Cl2N4O12+ — CID 25083972

IUPAC[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
SMILESCN(C)c1ccc2c(-c3c(Cl)cc(C(=O)NC/C=C/C=C/C(=O)NCc4c(O)ccc5c(-c6ccc(C(=O)O)cc6C(=O)O)c6ccc(=O)cc-6oc45)c(Cl)c3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C53H40Cl2N4O12/c1-58(2)27-10-14-32-40(21-27)70-41-22-28(59(3)4)11-15-33(41)45(32)46-38(54)24-36(48(55)47(46)53(68)69)50(63)56-19-7-5-6-8-43(62)57-25-37-39(61)18-17-34-44(31-16-12-29(60)23-42(31)71-49(34)37)30-13-9-26(51(64)65)20-35(30)52(66)67/h5-18,20-24H,19,25H2,1-4H3,(H5-,56,57,60,61,62,63,64,65,66,67,68,69)/p+1/b7-5+,8-6+
InChIKeyIFZRQAYWAMSHEP-KQQUZDAGSA-O
MW996.83 g/mol
LogP8.45
Rot. Bonds13

About [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

[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 (PubChem CID 25083972) has the molecular formula C53H41Cl2N4O12+ and a molecular weight of 996.83 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID25083972
Molecular FormulaC53H41Cl2N4O12+
Molecular Weight996.83 g/mol
Exact Mass995.21
IUPAC Name[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
SMILESCN(C)c1ccc2c(-c3c(Cl)cc(C(=O)NC/C=C/C=C/C(=O)NCc4c(O)ccc5c(-c6ccc(C(=O)O)cc6C(=O)O)c6ccc(=O)cc-6oc45)c(Cl)c3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C53H40Cl2N4O12/c1-58(2)27-10-14-32-40(21-27)70-41-22-28(59(3)4)11-15-33(41)45(32)46-38(54)24-36(48(55)47(46)53(68)69)50(63)56-19-7-5-6-8-43(62)57-25-37-39(61)18-17-34-44(31-16-12-29(60)23-42(31)71-49(34)37)30-13-9-26(51(64)65)20-35(30)52(66)67/h5-18,20-24H,19,25H2,1-4H3,(H5-,56,57,60,61,62,63,64,65,66,67,68,69)/p+1/b7-5+,8-6+
InChIKeyIFZRQAYWAMSHEP-KQQUZDAGSA-O
XLogP8.45
TPSA239.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.83
LogP ≤ 58.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)c1ccc2c(-c3c(Cl)cc(C(=O)NC/C=C/C=C/C(=O)NCc4c(O)ccc5c(-c6ccc(C(=O)O)cc6C(=O)O)c6ccc(=O)cc-6oc45)c(Cl)c3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [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?
The InChIKey is IFZRQAYWAMSHEP-KQQUZDAGSA-O. The full InChI is InChI=1S/C53H40Cl2N4O12/c1-58(2)27-10-14-32-40(21-27)70-41-22-28(59(3)4)11-15-33(41)45(32)46-38(54)24-36(48(55)47(46)53(68)69)50(63)56-19-7-5-6-8-43(62)57-25-37-39(61)18-17-34-44(31-16-12-29(60)23-42(31)71-49(34)37)30-13-9-26(51(64)65)20-35(30)52(66)67/h5-18,20-24H,19,25H2,1-4H3,(H5-,56,57,60,61,62,63,64,65,66,67,68,69)/p+1/b7-5+,8-6+.
What are the key properties of [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?
[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 has a molecular weight of 996.83 g/mol, XLogP of 8.45, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 25083972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).