(1-amino-3-iminopropyl)-methyl-methylideneazanium

C5H12N3+ — CID 90708487

IUPAC(1-amino-3-iminopropyl)-methyl-methylideneazanium
SMILES[H]/N=C/CC(N)[N+](=C)C
InChIInChI=1S/C5H12N3/c1-8(2)5(7)3-4-6/h4-6H,1,3,7H2,2H3/q+1/b6-4+
InChIKeyNUXFQPKGFJRAAM-GQCTYLIASA-N
MW114.17 g/mol
LogP-0.35
Rot. Bonds3

About (1-amino-3-iminopropyl)-methyl-methylideneazanium

(1-amino-3-iminopropyl)-methyl-methylideneazanium (PubChem CID 90708487) has the molecular formula C5H12N3+ and a molecular weight of 114.17 g/mol. Its IUPAC name is (1-amino-3-iminopropyl)-methyl-methylideneazanium.

Molecular Properties

Compound Name(1-amino-3-iminopropyl)-methyl-methylideneazanium
PubChem CID90708487
Molecular FormulaC5H12N3+
Molecular Weight114.17 g/mol
Exact Mass114.10
IUPAC Name(1-amino-3-iminopropyl)-methyl-methylideneazanium
SMILES[H]/N=C/CC(N)[N+](=C)C
InChIInChI=1S/C5H12N3/c1-8(2)5(7)3-4-6/h4-6H,1,3,7H2,2H3/q+1/b6-4+
InChIKeyNUXFQPKGFJRAAM-GQCTYLIASA-N
XLogP-0.35
TPSA52.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3-iminopropyl)-methyl-methylideneazanium?
The IUPAC name of (1-amino-3-iminopropyl)-methyl-methylideneazanium (CID 90708487) is (1-amino-3-iminopropyl)-methyl-methylideneazanium.
What is the SMILES notation for (1-amino-3-iminopropyl)-methyl-methylideneazanium?
The canonical SMILES for (1-amino-3-iminopropyl)-methyl-methylideneazanium is [H]/N=C/CC(N)[N+](=C)C.
What is the InChIKey of (1-amino-3-iminopropyl)-methyl-methylideneazanium?
The InChIKey is NUXFQPKGFJRAAM-GQCTYLIASA-N. The full InChI is InChI=1S/C5H12N3/c1-8(2)5(7)3-4-6/h4-6H,1,3,7H2,2H3/q+1/b6-4+.
What are the key properties of (1-amino-3-iminopropyl)-methyl-methylideneazanium?
(1-amino-3-iminopropyl)-methyl-methylideneazanium has a molecular weight of 114.17 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-iminopropyl)-methyl-methylideneazanium is sourced from PubChem (CID 90708487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).