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

C14H18N5+ — CID 137100730

IUPAC[1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCCC(N)=[NH2+])C(C)=C1
InChIInChI=1S/C14H17N5/c1-10-8-12(14(17-3)18-4)9-11(2)19(10)7-5-6-13(15)16/h8-9H,5-7H2,1-2H3,(H3,15,16)/p+1
InChIKeyTWMOGFIYJKJMJT-UHFFFAOYSA-O
MW256.33 g/mol
LogP1.06
Rot. Bonds4

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

[1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium (PubChem CID 137100730) has the molecular formula C14H18N5+ and a molecular weight of 256.33 g/mol. Its IUPAC name is [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium.

Molecular Properties

Compound Name[1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium
PubChem CID137100730
Molecular FormulaC14H18N5+
Molecular Weight256.33 g/mol
Exact Mass256.16
IUPAC Name[1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCCC(N)=[NH2+])C(C)=C1
InChIInChI=1S/C14H17N5/c1-10-8-12(14(17-3)18-4)9-11(2)19(10)7-5-6-13(15)16/h8-9H,5-7H2,1-2H3,(H3,15,16)/p+1
InChIKeyTWMOGFIYJKJMJT-UHFFFAOYSA-O
XLogP1.06
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.06
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-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]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

N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide
CID 59012881
4-(Diethylamino)cyclohexa-1,3-diene-1-carboximidamide
CID 123620499
5-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine
CID 123995809
1-Ethanimidoyl-5-ethyl-6-iminopyridin-3-amine
CID 130256682
[1-Amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium
CID 137061460
4-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide
CID 123445898
2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide
CID 123974787

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium?
The IUPAC name of [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium (CID 137100730) is [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium.
What is the SMILES notation for [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium?
The canonical SMILES for [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium is [C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCCC(N)=[NH2+])C(C)=C1.
What is the InChIKey of [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium?
The InChIKey is TWMOGFIYJKJMJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N5/c1-10-8-12(14(17-3)18-4)9-11(2)19(10)7-5-6-13(15)16/h8-9H,5-7H2,1-2H3,(H3,15,16)/p+1.
What are the key properties of [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium?
[1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium has a molecular weight of 256.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium is sourced from PubChem (CID 137100730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).