1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine

C26H31N8O3P — CID 14953740

IUPAC1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine
SMILESCCOP(=O)(OCC)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
InChIInChI=1S/C26H31N8O3P/c1-3-36-38(35,37-4-2)34-16-15-29-26(34)33-31-18-24-21-11-7-5-9-19(21)23(20-10-6-8-12-22(20)24)17-30-32-25-27-13-14-28-25/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,33)(H2,27,28,32)/b30-17+,31-18+
InChIKeyZUYPDFDLQPZXHR-HRTPUDOWSA-N
MW534.56 g/mol
LogP3.65
Rot. Bonds9

About 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine

1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine (PubChem CID 14953740) has the molecular formula C26H31N8O3P and a molecular weight of 534.56 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine
PubChem CID14953740
Molecular FormulaC26H31N8O3P
Molecular Weight534.56 g/mol
Exact Mass534.23
IUPAC Name1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine
SMILESCCOP(=O)(OCC)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
InChIInChI=1S/C26H31N8O3P/c1-3-36-38(35,37-4-2)34-16-15-29-26(34)33-31-18-24-21-11-7-5-9-19(21)23(20-10-6-8-12-22(20)24)17-30-32-25-27-13-14-28-25/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,33)(H2,27,28,32)/b30-17+,31-18+
InChIKeyZUYPDFDLQPZXHR-HRTPUDOWSA-N
XLogP3.65
TPSA124.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine?
The IUPAC name of 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine (CID 14953740) is 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine is CCOP(=O)(OCC)N1CCN=C1N/N=C/c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12.
What is the InChIKey of 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine?
The InChIKey is ZUYPDFDLQPZXHR-HRTPUDOWSA-N. The full InChI is InChI=1S/C26H31N8O3P/c1-3-36-38(35,37-4-2)34-16-15-29-26(34)33-31-18-24-21-11-7-5-9-19(21)23(20-10-6-8-12-22(20)24)17-30-32-25-27-13-14-28-25/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,29,33)(H2,27,28,32)/b30-17+,31-18+.
What are the key properties of 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine?
1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine has a molecular weight of 534.56 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 14953740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).