dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine

C21H31Cl2FeN4PS — CID 20702143

IUPACdichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1ccc(/C(C)=N/P(N(C)C)N(C)C)s1.Cl[Fe]Cl
InChIInChI=1S/C21H31N4PS.2ClH.Fe/c1-14-12-15(2)21(16(3)13-14)22-17(4)19-10-11-20(27-19)18(5)23-26(24(6)7)25(8)9;;;/h10-13H,1-9H3;2*1H;/q;;;+2/p-2/b22-17+,23-18+;;;
InChIKeyMINRZIYNRDTCBT-MVTFOQRWSA-L
MW529.30 g/mol
LogP7.35
Rot. Bonds6

About dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine

dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine (PubChem CID 20702143) has the molecular formula C21H31Cl2FeN4PS and a molecular weight of 529.30 g/mol. Its IUPAC name is dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine.

Molecular Properties

Compound Namedichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
PubChem CID20702143
Molecular FormulaC21H31Cl2FeN4PS
Molecular Weight529.30 g/mol
Exact Mass528.07
IUPAC Namedichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1ccc(/C(C)=N/P(N(C)C)N(C)C)s1.Cl[Fe]Cl
InChIInChI=1S/C21H31N4PS.2ClH.Fe/c1-14-12-15(2)21(16(3)13-14)22-17(4)19-10-11-20(27-19)18(5)23-26(24(6)7)25(8)9;;;/h10-13H,1-9H3;2*1H;/q;;;+2/p-2/b22-17+,23-18+;;;
InChIKeyMINRZIYNRDTCBT-MVTFOQRWSA-L
XLogP7.35
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.30
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
CID 20702141
dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968224
dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 22968219
N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
CID 18719498
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
dichloroiron;1-[2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968203
1-[5-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-(2-methylphenyl)ethanimine
CID 20702020
dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140654192
N-(2,4,6-trimethylphenyl)propan-2-imine
CID 129229115
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140795238
dichloroiron;1-[5-[C-methyl-N-(4-trimethylsilylphenyl)carbonimidoyl]thiophen-2-yl]-N-(4-trimethylsilylphenyl)ethanimine
CID 20701725

Frequently Asked Questions

What is the IUPAC name of dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?
The IUPAC name of dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine (CID 20702143) is dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine.
What is the SMILES notation for dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?
The canonical SMILES for dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine is C/C(=N\c1c(C)cc(C)cc1C)c1ccc(/C(C)=N/P(N(C)C)N(C)C)s1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?
The InChIKey is MINRZIYNRDTCBT-MVTFOQRWSA-L. The full InChI is InChI=1S/C21H31N4PS.2ClH.Fe/c1-14-12-15(2)21(16(3)13-14)22-17(4)19-10-11-20(27-19)18(5)23-26(24(6)7)25(8)9;;;/h10-13H,1-9H3;2*1H;/q;;;+2/p-2/b22-17+,23-18+;;;.
What are the key properties of dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?
dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine has a molecular weight of 529.30 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine is sourced from PubChem (CID 20702143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).