N-methyl-1-(methylamino)formonitrilium

C9H18N3+ — CID 123441453

IUPACN-methyl-1-(methylamino)formonitrilium
SMILESCCC(C)=C(CNC)[N+]#CNC
InChIInChI=1S/C9H17N3/c1-5-8(2)9(6-10-3)12-7-11-4/h10H,5-6H2,1-4H3/p+1
InChIKeyICBDXGLPGMGZDV-UHFFFAOYSA-O
MW168.26 g/mol
LogP1.40
Rot. Bonds3

About N-methyl-1-(methylamino)formonitrilium

N-methyl-1-(methylamino)formonitrilium (PubChem CID 123441453) has the molecular formula C9H18N3+ and a molecular weight of 168.26 g/mol. Its IUPAC name is N-methyl-1-(methylamino)formonitrilium.

Molecular Properties

Compound NameN-methyl-1-(methylamino)formonitrilium
PubChem CID123441453
Molecular FormulaC9H18N3+
Molecular Weight168.26 g/mol
Exact Mass168.15
IUPAC NameN-methyl-1-(methylamino)formonitrilium
SMILESCCC(C)=C(CNC)[N+]#CNC
InChIInChI=1S/C9H17N3/c1-5-8(2)9(6-10-3)12-7-11-4/h10H,5-6H2,1-4H3/p+1
InChIKeyICBDXGLPGMGZDV-UHFFFAOYSA-O
XLogP1.40
TPSA28.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-1-N,2-N,3-trimethylpent-2-ene-1,2-diamine
CID 144521734
(E)-4-N-(2-aminoethyl)-3-methylpent-3-ene-1,4-diamine
CID 173741949
(E)-1-N,2-N,3-trimethylpent-2-ene-1,2-diamine
CID 144521735

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(methylamino)formonitrilium?
The IUPAC name of N-methyl-1-(methylamino)formonitrilium (CID 123441453) is N-methyl-1-(methylamino)formonitrilium.
What is the SMILES notation for N-methyl-1-(methylamino)formonitrilium?
The canonical SMILES for N-methyl-1-(methylamino)formonitrilium is CCC(C)=C(CNC)[N+]#CNC.
What is the InChIKey of N-methyl-1-(methylamino)formonitrilium?
The InChIKey is ICBDXGLPGMGZDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N3/c1-5-8(2)9(6-10-3)12-7-11-4/h10H,5-6H2,1-4H3/p+1.
What are the key properties of N-methyl-1-(methylamino)formonitrilium?
N-methyl-1-(methylamino)formonitrilium has a molecular weight of 168.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(methylamino)formonitrilium is sourced from PubChem (CID 123441453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).