[amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium

C28H36N5P+2 — CID 146804142

IUPAC[amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium
SMILESNC(N)=N/C(N)=[NH+]/CC1CCC(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N5P/c29-27(30)33-28(31)32-20-22-16-18-23(19-17-22)21-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23H,16-21H2,(H6,29,30,31,32,33)/q+1/p+1
InChIKeyITYNABZQKZXXHM-UHFFFAOYSA-O
MW473.61 g/mol
LogP1.46
Rot. Bonds7

About [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium

[amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium (PubChem CID 146804142) has the molecular formula C28H36N5P+2 and a molecular weight of 473.61 g/mol. Its IUPAC name is [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium.

Molecular Properties

Compound Name[amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium
PubChem CID146804142
Molecular FormulaC28H36N5P+2
Molecular Weight473.61 g/mol
Exact Mass473.27
IUPAC Name[amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium
SMILESNC(N)=N/C(N)=[NH+]/CC1CCC(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N5P/c29-27(30)33-28(31)32-20-22-16-18-23(19-17-22)21-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23H,16-21H2,(H6,29,30,31,32,33)/q+1/p+1
InChIKeyITYNABZQKZXXHM-UHFFFAOYSA-O
XLogP1.46
TPSA104.39 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium?
The IUPAC name of [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium (CID 146804142) is [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium.
What is the SMILES notation for [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium?
The canonical SMILES for [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium is NC(N)=N/C(N)=[NH+]/CC1CCC(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium?
The InChIKey is ITYNABZQKZXXHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N5P/c29-27(30)33-28(31)32-20-22-16-18-23(19-17-22)21-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23H,16-21H2,(H6,29,30,31,32,33)/q+1/p+1.
What are the key properties of [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium?
[amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium has a molecular weight of 473.61 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(diaminomethylideneamino)methylidene]-[[4-(triphenylphosphaniumylmethyl)cyclohexyl]methyl]azanium is sourced from PubChem (CID 146804142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).