[1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium

C12H14N5+ — CID 137061460

IUPAC[1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC(N)=[NH2+])C(C)=C1
InChIInChI=1S/C12H13N5/c1-8-5-10(12(15-3)16-4)6-9(2)17(8)7-11(13)14/h5-6H,7H2,1-2H3,(H3,13,14)/p+1
InChIKeyLOFZYBYUMNJBLS-UHFFFAOYSA-O
MW228.28 g/mol
LogP0.28
Rot. Bonds2

About [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium

[1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium (PubChem CID 137061460) has the molecular formula C12H14N5+ and a molecular weight of 228.28 g/mol. Its IUPAC name is [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium.

Molecular Properties

Compound Name[1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium
PubChem CID137061460
Molecular FormulaC12H14N5+
Molecular Weight228.28 g/mol
Exact Mass228.12
IUPAC Name[1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC(N)=[NH2+])C(C)=C1
InChIInChI=1S/C12H13N5/c1-8-5-10(12(15-3)16-4)6-9(2)17(8)7-11(13)14/h5-6H,7H2,1-2H3,(H3,13,14)/p+1
InChIKeyLOFZYBYUMNJBLS-UHFFFAOYSA-O
XLogP0.28
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
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'}

Analyze [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium
CID 135992778
[1-Amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium
CID 137100730
N,N,4-trimethyl-1,2-dihydropyridine-6-carboximidamide
CID 142175159
4-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide
CID 123445898
2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide
CID 123974787
2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide
CID 142912091

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium?
The IUPAC name of [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium (CID 137061460) is [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium.
What is the SMILES notation for [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium?
The canonical SMILES for [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium is [C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CC(N)=[NH2+])C(C)=C1.
What is the InChIKey of [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium?
The InChIKey is LOFZYBYUMNJBLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N5/c1-8-5-10(12(15-3)16-4)6-9(2)17(8)7-11(13)14/h5-6H,7H2,1-2H3,(H3,13,14)/p+1.
What are the key properties of [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium?
[1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium has a molecular weight of 228.28 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium is sourced from PubChem (CID 137061460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).