[9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium

C44H44N5OS+ — CID 153385055

IUPAC[9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)S(C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1ccc(C#Cc2ccc3c(CN)c4ccccc4c(CNNC=O)c3c2)cc1
InChIInChI=1S/C44H43N5OS/c1-48(2)32-18-21-37-42(24-32)51(5,6)43-25-33(49(3)4)19-22-38(43)44(37)31-16-13-29(14-17-31)11-12-30-15-20-36-39(23-30)41(27-46-47-28-50)35-10-8-7-9-34(35)40(36)26-45/h7-10,13-25,28,46H,26-27,45H2,1-6H3/p+1
InChIKeyKIMVTJYNLAYACD-UHFFFAOYSA-O
MW690.94 g/mol
LogP7.07
Rot. Bonds7

About [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium

[9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium (PubChem CID 153385055) has the molecular formula C44H44N5OS+ and a molecular weight of 690.94 g/mol. Its IUPAC name is [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium
PubChem CID153385055
Molecular FormulaC44H44N5OS+
Molecular Weight690.94 g/mol
Exact Mass690.33
IUPAC Name[9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)S(C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1ccc(C#Cc2ccc3c(CN)c4ccccc4c(CNNC=O)c3c2)cc1
InChIInChI=1S/C44H43N5OS/c1-48(2)32-18-21-37-42(24-32)51(5,6)43-25-33(49(3)4)19-22-38(43)44(37)31-16-13-29(14-17-31)11-12-30-15-20-36-39(23-30)41(27-46-47-28-50)35-10-8-7-9-34(35)40(36)26-45/h7-10,13-25,28,46H,26-27,45H2,1-6H3/p+1
InChIKeyKIMVTJYNLAYACD-UHFFFAOYSA-O
XLogP7.07
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.94
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium (CID 153385055) is [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)S(C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1ccc(C#Cc2ccc3c(CN)c4ccccc4c(CNNC=O)c3c2)cc1.
What is the InChIKey of [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is KIMVTJYNLAYACD-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H43N5OS/c1-48(2)32-18-21-37-42(24-32)51(5,6)43-25-33(49(3)4)19-22-38(43)44(37)31-16-13-29(14-17-31)11-12-30-15-20-36-39(23-30)41(27-46-47-28-50)35-10-8-7-9-34(35)40(36)26-45/h7-10,13-25,28,46H,26-27,45H2,1-6H3/p+1.
What are the key properties of [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium?
[9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium has a molecular weight of 690.94 g/mol, XLogP of 7.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 153385055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).