(2,2-diaminocyclopropyl)-trimethylazanium

C6H16N3+ — CID 163557775

IUPAC(2,2-diaminocyclopropyl)-trimethylazanium
SMILESC[N+](C)(C)C1CC1(N)N
InChIInChI=1S/C6H16N3/c1-9(2,3)5-4-6(5,7)8/h5H,4,7-8H2,1-3H3/q+1
InChIKeyHTDGWSUNLAKNMP-UHFFFAOYSA-N
MW130.21 g/mol
LogP-0.92
Rot. Bonds1

About (2,2-diaminocyclopropyl)-trimethylazanium

(2,2-diaminocyclopropyl)-trimethylazanium (PubChem CID 163557775) has the molecular formula C6H16N3+ and a molecular weight of 130.21 g/mol. Its IUPAC name is (2,2-diaminocyclopropyl)-trimethylazanium.

Molecular Properties

Compound Name(2,2-diaminocyclopropyl)-trimethylazanium
PubChem CID163557775
Molecular FormulaC6H16N3+
Molecular Weight130.21 g/mol
Exact Mass130.13
IUPAC Name(2,2-diaminocyclopropyl)-trimethylazanium
SMILESC[N+](C)(C)C1CC1(N)N
InChIInChI=1S/C6H16N3/c1-9(2,3)5-4-6(5,7)8/h5H,4,7-8H2,1-3H3/q+1
InChIKeyHTDGWSUNLAKNMP-UHFFFAOYSA-N
XLogP-0.92
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 5-0.92
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-diaminocyclopropyl)-trimethylazanium?
The IUPAC name of (2,2-diaminocyclopropyl)-trimethylazanium (CID 163557775) is (2,2-diaminocyclopropyl)-trimethylazanium.
What is the SMILES notation for (2,2-diaminocyclopropyl)-trimethylazanium?
The canonical SMILES for (2,2-diaminocyclopropyl)-trimethylazanium is C[N+](C)(C)C1CC1(N)N.
What is the InChIKey of (2,2-diaminocyclopropyl)-trimethylazanium?
The InChIKey is HTDGWSUNLAKNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N3/c1-9(2,3)5-4-6(5,7)8/h5H,4,7-8H2,1-3H3/q+1.
What are the key properties of (2,2-diaminocyclopropyl)-trimethylazanium?
(2,2-diaminocyclopropyl)-trimethylazanium has a molecular weight of 130.21 g/mol, XLogP of -0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diaminocyclopropyl)-trimethylazanium is sourced from PubChem (CID 163557775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).