amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride

C11H19ClN2 — CID 67831565

IUPACamino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride
SMILESC=CC1(C[N+](C)(C)N)C=CC=CC1.[Cl-]
InChIInChI=1S/C11H19N2.ClH/c1-4-11(10-13(2,3)12)8-6-5-7-9-11;/h4-8H,1,9-10,12H2,2-3H3;1H/q+1;/p-1
InChIKeyYZZDOUKYKYBNSP-UHFFFAOYSA-M
MW214.74 g/mol
LogP-1.37
Rot. Bonds3

About amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride

amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride (PubChem CID 67831565) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride.

Molecular Properties

Compound Nameamino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride
PubChem CID67831565
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Nameamino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride
SMILESC=CC1(C[N+](C)(C)N)C=CC=CC1.[Cl-]
InChIInChI=1S/C11H19N2.ClH/c1-4-11(10-13(2,3)12)8-6-5-7-9-11;/h4-8H,1,9-10,12H2,2-3H3;1H/q+1;/p-1
InChIKeyYZZDOUKYKYBNSP-UHFFFAOYSA-M
XLogP-1.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride?
The IUPAC name of amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride (CID 67831565) is amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride.
What is the SMILES notation for amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride?
The canonical SMILES for amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride is C=CC1(C[N+](C)(C)N)C=CC=CC1.[Cl-].
What is the InChIKey of amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride?
The InChIKey is YZZDOUKYKYBNSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2.ClH/c1-4-11(10-13(2,3)12)8-6-5-7-9-11;/h4-8H,1,9-10,12H2,2-3H3;1H/q+1;/p-1.
What are the key properties of amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride?
amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride has a molecular weight of 214.74 g/mol, XLogP of -1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[(1-ethenylcyclohexa-2,4-dien-1-yl)methyl]-dimethylazanium chloride is sourced from PubChem (CID 67831565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).