diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium

C13H17N6+ — CID 135992778

IUPACdiaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC[NH+]=C(N)N)C(C)=C1
InChIInChI=1S/C13H16N6/c1-9-7-11(12(16-3)17-4)8-10(2)19(9)6-5-18-13(14)15/h7-8H,5-6H2,1-2H3,(H4,14,15,18)/p+1
InChIKeyHEDXMUWNUROSQU-UHFFFAOYSA-O
MW257.32 g/mol
LogP-0.49
Rot. Bonds3

About diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium

diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium (PubChem CID 135992778) has the molecular formula C13H17N6+ and a molecular weight of 257.32 g/mol. Its IUPAC name is diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium
PubChem CID135992778
Molecular FormulaC13H17N6+
Molecular Weight257.32 g/mol
Exact Mass257.15
IUPAC Namediaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC[NH+]=C(N)N)C(C)=C1
InChIInChI=1S/C13H16N6/c1-9-7-11(12(16-3)17-4)8-10(2)19(9)6-5-18-13(14)15/h7-8H,5-6H2,1-2H3,(H4,14,15,18)/p+1
InChIKeyHEDXMUWNUROSQU-UHFFFAOYSA-O
XLogP-0.49
TPSA77.97 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine
CID 59012831
2-[2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
CID 59012853
N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide
CID 59012881
2-[2-[4-(1-Cyanoethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
CID 68343190
2-[2-[4-(Dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
CID 88968721
[1-Amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium
CID 137061460
1-[2-[4-(Dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]-2-methylguanidine
CID 163643434
2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide
CID 123974787

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium?
The IUPAC name of diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium (CID 135992778) is diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium.
What is the SMILES notation for diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium?
The canonical SMILES for diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium is [C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC[NH+]=C(N)N)C(C)=C1.
What is the InChIKey of diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium?
The InChIKey is HEDXMUWNUROSQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N6/c1-9-7-11(12(16-3)17-4)8-10(2)19(9)6-5-18-13(14)15/h7-8H,5-6H2,1-2H3,(H4,14,15,18)/p+1.
What are the key properties of diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium?
diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium has a molecular weight of 257.32 g/mol, XLogP of -0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium is sourced from PubChem (CID 135992778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).