[[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium

C13H24N5+ — CID 137062053

IUPAC[[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium
SMILESC=NC(=C1NC=N/C1=N\CC(C)(C)C)[N+](C)(C)C
InChIInChI=1S/C13H24N5/c1-13(2,3)8-15-11-10(16-9-17-11)12(14-4)18(5,6)7/h9H,4,8H2,1-3,5-7H3,(H,15,16,17)/q+1
InChIKeyZQTSPOKGNGZBLQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.64
Rot. Bonds3

About [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium

[[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium (PubChem CID 137062053) has the molecular formula C13H24N5+ and a molecular weight of 250.37 g/mol. Its IUPAC name is [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium.

Molecular Properties

Compound Name[[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium
PubChem CID137062053
Molecular FormulaC13H24N5+
Molecular Weight250.37 g/mol
Exact Mass250.20
IUPAC Name[[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium
SMILESC=NC(=C1NC=N/C1=N\CC(C)(C)C)[N+](C)(C)C
InChIInChI=1S/C13H24N5/c1-13(2,3)8-15-11-10(16-9-17-11)12(14-4)18(5,6)7/h9H,4,8H2,1-3,5-7H3,(H,15,16,17)/q+1
InChIKeyZQTSPOKGNGZBLQ-UHFFFAOYSA-N
XLogP1.64
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium?
The IUPAC name of [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium (CID 137062053) is [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium.
What is the SMILES notation for [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium?
The canonical SMILES for [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium is C=NC(=C1NC=N/C1=N\CC(C)(C)C)[N+](C)(C)C.
What is the InChIKey of [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium?
The InChIKey is ZQTSPOKGNGZBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N5/c1-13(2,3)8-15-11-10(16-9-17-11)12(14-4)18(5,6)7/h9H,4,8H2,1-3,5-7H3,(H,15,16,17)/q+1.
What are the key properties of [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium?
[[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium has a molecular weight of 250.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2,2-dimethylpropylimino)-1H-imidazol-5-ylidene]-(methylideneamino)methyl]-trimethylazanium is sourced from PubChem (CID 137062053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).