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

C26H36N5P — CID 25333938

IUPAC(3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@@]1(=Nc2cccc(C)c2C)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C
InChIInChI=1S/C26H36N5P/c1-9-31(10-2)32(28-22-16-13-14-19(3)20(22)4)24(18-27-30(32)8)25-26(5,6)21-15-11-12-17-23(21)29(25)7/h11-18H,9-10H2,1-8H3/b25-24+/t32-/m1/s1
InChIKeyNQQKOQYSALBODT-RUEYHTOUSA-N
MW449.58 g/mol
LogP6.88
Rot. Bonds4

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

(3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 25333938) has the molecular formula C26H36N5P and a molecular weight of 449.58 g/mol. Its IUPAC name is (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

Compound Name(3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
PubChem CID25333938
Molecular FormulaC26H36N5P
Molecular Weight449.58 g/mol
Exact Mass449.27
IUPAC Name(3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCN(CC)[P@@]1(=Nc2cccc(C)c2C)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C
InChIInChI=1S/C26H36N5P/c1-9-31(10-2)32(28-22-16-13-14-19(3)20(22)4)24(18-27-30(32)8)25-26(5,6)21-15-11-12-17-23(21)29(25)7/h11-18H,9-10H2,1-8H3/b25-24+/t32-/m1/s1
InChIKeyNQQKOQYSALBODT-RUEYHTOUSA-N
XLogP6.88
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3R,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25334015
(3R,4Z)-3-(2-bromophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 39923499
(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
(3R,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25318604
(3S,4E)-N,N-diethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 25318607
3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 4593007
(3S,4E)-N,N-diethyl-2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 11913499
N,N-diethyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 4113720
N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
CID 3526838
(4Z)-2-methyl-3-oxo-N-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-amine
CID 2317458
4-[2-methyl-3-(4-methylphenyl)imino-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
CID 5202110
4-[2-methyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3lambda5-diazaphosphol-3-yl]morpholine
CID 3298463

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The IUPAC name of (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 25333938) is (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.
What is the SMILES notation for (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The canonical SMILES for (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CCN(CC)[P@@]1(=Nc2cccc(C)c2C)/C(=C2/N(C)c3ccccc3C2(C)C)C=NN1C.
What is the InChIKey of (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The InChIKey is NQQKOQYSALBODT-RUEYHTOUSA-N. The full InChI is InChI=1S/C26H36N5P/c1-9-31(10-2)32(28-22-16-13-14-19(3)20(22)4)24(18-27-30(32)8)25-26(5,6)21-15-11-12-17-23(21)29(25)7/h11-18H,9-10H2,1-8H3/b25-24+/t32-/m1/s1.
What are the key properties of (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
(3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 449.58 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-3-(2,3-dimethylphenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 25333938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).