(3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

C24H31N6O2P — CID 25334027

About (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

(3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 25334027) has the molecular formula C24H31N6O2P and a molecular weight of 466.53 g/mol. Its IUPAC name is (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

• Compound Name: (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
• PubChem CID: 25334027
• Molecular Formula: C24H31N6O2P
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.22
• IUPAC Name: (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
• SMILES: CCN(CC)[P@]1(=Nc2ccccc2[N+](=O)[O-])/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C
• InChI: InChI=1S/C24H31N6O2P/c1-7-29(8-2)33(26-19-14-10-12-16-21(19)30(31)32)22(17-25-28(33)6)23-24(3,4)18-13-9-11-15-20(18)27(23)5/h9-17H,7-8H2,1-6H3/b23-22+/t33-/m0/s1
• InChIKey: GYXIURJUEDUNOA-ZNJGXVOXSA-N
• XLogP: 6.17
• TPSA: 77.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The IUPAC name of (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 25334027) is (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

What is the SMILES notation for (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The canonical SMILES for (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CCN(CC)[P@]1(=Nc2ccccc2[N+](=O)[O-])/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C.

What is the InChIKey of (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The InChIKey is GYXIURJUEDUNOA-ZNJGXVOXSA-N. The full InChI is InChI=1S/C24H31N6O2P/c1-7-29(8-2)33(26-19-14-10-12-16-21(19)30(31)32)22(17-25-28(33)6)23-24(3,4)18-13-9-11-15-20(18)27(23)5/h9-17H,7-8H2,1-6H3/b23-22+/t33-/m0/s1.

What are the key properties of (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

(3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 466.53 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4E)-N,N-diethyl-2-methyl-3-(2-nitrophenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 25334027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).