2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium

C13H23N6O+ — CID 168605345

IUPAC2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOc1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C13H23N6O/c1-19(2,3)8-9-20-11-6-4-10(5-7-11)17-13(16)18-12(14)15/h4-7H,8-9H2,1-3H3,(H6,14,15,16,17,18)/q+1
InChIKeyLRFRNVAWUXPQTM-UHFFFAOYSA-N
MW279.37 g/mol
LogP-0.01
Rot. Bonds5

About 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium

2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium (PubChem CID 168605345) has the molecular formula C13H23N6O+ and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium
PubChem CID168605345
Molecular FormulaC13H23N6O+
Molecular Weight279.37 g/mol
Exact Mass279.19
IUPAC Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOc1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C13H23N6O/c1-19(2,3)8-9-20-11-6-4-10(5-7-11)17-13(16)18-12(14)15/h4-7H,8-9H2,1-3H3,(H6,14,15,16,17,18)/q+1
InChIKeyLRFRNVAWUXPQTM-UHFFFAOYSA-N
XLogP-0.01
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium (CID 168605345) is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium is C[N+](C)(C)CCOc1ccc(/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium?
The InChIKey is LRFRNVAWUXPQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N6O/c1-19(2,3)8-9-20-11-6-4-10(5-7-11)17-13(16)18-12(14)15/h4-7H,8-9H2,1-3H3,(H6,14,15,16,17,18)/q+1.
What are the key properties of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium?
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium has a molecular weight of 279.37 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 168605345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).