2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride

C22H27Cl3N8 — CID 73354164

IUPAC2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride
SMILESCN(C)/C(N)=N\N=C\c1c2ccccc2c(/C=N/N=C(\N)N(C)C)c2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C22H25ClN8.2ClH/c1-30(2)21(24)28-26-12-19-15-7-5-6-8-16(15)20(13-27-29-22(25)31(3)4)18-11-14(23)9-10-17(18)19;;/h5-13H,1-4H3,(H2,24,28)(H2,25,29);2*1H/b26-12+,27-13+;;
InChIKeyRHZANMQMDBRCHE-URQKSEBHSA-N
MW509.87 g/mol
LogP3.91
Rot. Bonds4

About 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride

2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride (PubChem CID 73354164) has the molecular formula C22H27Cl3N8 and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride
PubChem CID73354164
Molecular FormulaC22H27Cl3N8
Molecular Weight509.87 g/mol
Exact Mass508.14
IUPAC Name2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride
SMILESCN(C)/C(N)=N\N=C\c1c2ccccc2c(/C=N/N=C(\N)N(C)C)c2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C22H25ClN8.2ClH/c1-30(2)21(24)28-26-12-19-15-7-5-6-8-16(15)20(13-27-29-22(25)31(3)4)18-11-14(23)9-10-17(18)19;;/h5-13H,1-4H3,(H2,24,28)(H2,25,29);2*1H/b26-12+,27-13+;;
InChIKeyRHZANMQMDBRCHE-URQKSEBHSA-N
XLogP3.91
TPSA107.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride?
The IUPAC name of 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride (CID 73354164) is 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride.
What is the SMILES notation for 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride?
The canonical SMILES for 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride is CN(C)/C(N)=N\N=C\c1c2ccccc2c(/C=N/N=C(\N)N(C)C)c2cc(Cl)ccc12.Cl.Cl.
What is the InChIKey of 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride?
The InChIKey is RHZANMQMDBRCHE-URQKSEBHSA-N. The full InChI is InChI=1S/C22H25ClN8.2ClH/c1-30(2)21(24)28-26-12-19-15-7-5-6-8-16(15)20(13-27-29-22(25)31(3)4)18-11-14(23)9-10-17(18)19;;/h5-13H,1-4H3,(H2,24,28)(H2,25,29);2*1H/b26-12+,27-13+;;.
What are the key properties of 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride?
2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride has a molecular weight of 509.87 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[10-[(E)-[(Z)-[amino(dimethylamino)methylidene]hydrazinylidene]methyl]-2-chloroanthracen-9-yl]methylideneamino]-1,1-dimethylguanidine;dihydrochloride is sourced from PubChem (CID 73354164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).