[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium

C28H28N4P+ — CID 159777979

IUPAC[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium
SMILESCC(N)=N/C(N)=N/Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28N4P/c1-22(29)32-28(30)31-21-23-17-19-27(20-18-23)33(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20H,21H2,1H3,(H4,29,30,31,32)/q+1
InChIKeyKQBXRHVAQHLALR-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.50
Rot. Bonds6

About [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium

[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium (PubChem CID 159777979) has the molecular formula C28H28N4P+ and a molecular weight of 451.53 g/mol. Its IUPAC name is [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium
PubChem CID159777979
Molecular FormulaC28H28N4P+
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium
SMILESCC(N)=N/C(N)=N/Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28N4P/c1-22(29)32-28(30)31-21-23-17-19-27(20-18-23)33(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20H,21H2,1H3,(H4,29,30,31,32)/q+1
InChIKeyKQBXRHVAQHLALR-UHFFFAOYSA-N
XLogP3.50
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]phenyl]phenyl]-triphenylphosphanium
CID 129056312
N'-[N'-[2,2-dideuterio-2-(2-deuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 158601375
[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]cyclohexyl]-triphenylphosphanium
CID 159777980
N'-[N'-[2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 158601369
N'-[N'-[2-(2,3,4-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 160766309
(1E)-1-[amino-(4-methylanilino)methylidene]-2-benzylguanidine
CID 11971695
[4-(bromomethyl)phenyl]-triphenylphosphanium
CID 102127372
N'-[N'-[2-(2,3,6-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 158601367
N'-benzylpropanimidamide
CID 45122449
2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11971697
N'-[N'-[2-deuterio-2-(2,3,5-trideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 160503693
N'-[N'-[2-deuterio-2-(2,4-dideuteriophenyl)ethyl]carbamimidoyl]ethanimidamide
CID 160766298

Frequently Asked Questions

What is the IUPAC name of [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium?
The IUPAC name of [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium (CID 159777979) is [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium.
What is the SMILES notation for [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium?
The canonical SMILES for [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium is CC(N)=N/C(N)=N/Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium?
The InChIKey is KQBXRHVAQHLALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4P/c1-22(29)32-28(30)31-21-23-17-19-27(20-18-23)33(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20H,21H2,1H3,(H4,29,30,31,32)/q+1.
What are the key properties of [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium?
[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium has a molecular weight of 451.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]-triphenylphosphanium is sourced from PubChem (CID 159777979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).