[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C33H32N3O4+ — CID 155818887

IUPAC[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc(CNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c2)cc1
InChIInChI=1S/C33H31N3O4/c1-20-6-8-21(9-7-20)19-34-32(37)22-10-13-25(33(38)39)28(16-22)31-26-14-11-23(35(2)3)17-29(26)40-30-18-24(36(4)5)12-15-27(30)31/h6-18H,19H2,1-5H3,(H-,34,37,38,39)/p+1
InChIKeyVRTFWVCUZQBQCQ-UHFFFAOYSA-O
MW534.64 g/mol
LogP5.24
Rot. Bonds6

About [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 155818887) has the molecular formula C33H32N3O4+ and a molecular weight of 534.64 g/mol. Its IUPAC name is [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID155818887
Molecular FormulaC33H32N3O4+
Molecular Weight534.64 g/mol
Exact Mass534.24
IUPAC Name[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc(CNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c2)cc1
InChIInChI=1S/C33H31N3O4/c1-20-6-8-21(9-7-20)19-34-32(37)22-10-13-25(33(38)39)28(16-22)31-26-14-11-23(35(2)3)17-29(26)40-30-18-24(36(4)5)12-15-27(30)31/h6-18H,19H2,1-5H3,(H-,34,37,38,39)/p+1
InChIKeyVRTFWVCUZQBQCQ-UHFFFAOYSA-O
XLogP5.24
TPSA85.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 155818887) is [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is Cc1ccc(CNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c2)cc1.
What is the InChIKey of [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is VRTFWVCUZQBQCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31N3O4/c1-20-6-8-21(9-7-20)19-34-32(37)22-10-13-25(33(38)39)28(16-22)31-26-14-11-23(35(2)3)17-29(26)40-30-18-24(36(4)5)12-15-27(30)31/h6-18H,19H2,1-5H3,(H-,34,37,38,39)/p+1.
What are the key properties of [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 534.64 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 155818887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).