[5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium

C12H20N3+ — CID 123513109

IUPAC[5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium
SMILESC#CC(/C(CN(C)C)=N/C=CC)[N+](=C)C
InChIInChI=1S/C12H20N3/c1-7-9-13-11(10-14(3)4)12(8-2)15(5)6/h2,7,9,12H,5,10H2,1,3-4,6H3/q+1/b9-7?,13-11+
InChIKeyFRWRABREYZVVFA-FURFBGFUSA-N
MW206.31 g/mol
LogP0.87
Rot. Bonds5

About [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium

[5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium (PubChem CID 123513109) has the molecular formula C12H20N3+ and a molecular weight of 206.31 g/mol. Its IUPAC name is [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium
PubChem CID123513109
Molecular FormulaC12H20N3+
Molecular Weight206.31 g/mol
Exact Mass206.17
IUPAC Name[5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium
SMILESC#CC(/C(CN(C)C)=N/C=CC)[N+](=C)C
InChIInChI=1S/C12H20N3/c1-7-9-13-11(10-14(3)4)12(8-2)15(5)6/h2,7,9,12H,5,10H2,1,3-4,6H3/q+1/b9-7?,13-11+
InChIKeyFRWRABREYZVVFA-FURFBGFUSA-N
XLogP0.87
TPSA18.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium?
The IUPAC name of [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium (CID 123513109) is [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium.
What is the SMILES notation for [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium?
The canonical SMILES for [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium is C#CC(/C(CN(C)C)=N/C=CC)[N+](=C)C.
What is the InChIKey of [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium?
The InChIKey is FRWRABREYZVVFA-FURFBGFUSA-N. The full InChI is InChI=1S/C12H20N3/c1-7-9-13-11(10-14(3)4)12(8-2)15(5)6/h2,7,9,12H,5,10H2,1,3-4,6H3/q+1/b9-7?,13-11+.
What are the key properties of [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium?
[5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium has a molecular weight of 206.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-4-prop-1-enyliminopent-1-yn-3-yl]-methyl-methylideneazanium is sourced from PubChem (CID 123513109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).