N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine

C14H30N4+2 — CID 163989096

IUPACN-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine
SMILESCC1CC1NCC[N+]12CC[N+](CCN)(CC1)CC2
InChIInChI=1S/C14H30N4/c1-13-12-14(13)16-3-5-18-9-6-17(4-2-15,7-10-18)8-11-18/h13-14,16H,2-12,15H2,1H3/q+2
InChIKeyTYZMHPHLUQFYSE-UHFFFAOYSA-N
MW254.42 g/mol
LogP-0.40
Rot. Bonds6

About N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine

N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine (PubChem CID 163989096) has the molecular formula C14H30N4+2 and a molecular weight of 254.42 g/mol. Its IUPAC name is N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine
PubChem CID163989096
Molecular FormulaC14H30N4+2
Molecular Weight254.42 g/mol
Exact Mass254.25
IUPAC NameN-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine
SMILESCC1CC1NCC[N+]12CC[N+](CCN)(CC1)CC2
InChIInChI=1S/C14H30N4/c1-13-12-14(13)16-3-5-18-9-6-17(4-2-15,7-10-18)8-11-18/h13-14,16H,2-12,15H2,1H3/q+2
InChIKeyTYZMHPHLUQFYSE-UHFFFAOYSA-N
XLogP-0.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine?
The IUPAC name of N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine (CID 163989096) is N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine.
What is the SMILES notation for N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine?
The canonical SMILES for N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine is CC1CC1NCC[N+]12CC[N+](CCN)(CC1)CC2.
What is the InChIKey of N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine?
The InChIKey is TYZMHPHLUQFYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4/c1-13-12-14(13)16-3-5-18-9-6-17(4-2-15,7-10-18)8-11-18/h13-14,16H,2-12,15H2,1H3/q+2.
What are the key properties of N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine?
N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine has a molecular weight of 254.42 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-methylcyclopropan-1-amine is sourced from PubChem (CID 163989096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).