diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium

C13H32N3+3 — CID 7015898

IUPACdiethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium
SMILESCC[NH+](CC)CCC[NH2+]C1CC[NH+](C)CC1
InChIInChI=1S/C13H29N3/c1-4-16(5-2)10-6-9-14-13-7-11-15(3)12-8-13/h13-14H,4-12H2,1-3H3/p+3
InChIKeyZPGIBQNQYWZCOF-UHFFFAOYSA-Q
MW230.42 g/mol
LogP-2.46
Rot. Bonds7

About diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium

diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium (PubChem CID 7015898) has the molecular formula C13H32N3+3 and a molecular weight of 230.42 g/mol. Its IUPAC name is diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium
PubChem CID7015898
Molecular FormulaC13H32N3+3
Molecular Weight230.42 g/mol
Exact Mass230.26
IUPAC Namediethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium
SMILESCC[NH+](CC)CCC[NH2+]C1CC[NH+](C)CC1
InChIInChI=1S/C13H29N3/c1-4-16(5-2)10-6-9-14-13-7-11-15(3)12-8-13/h13-14H,4-12H2,1-3H3/p+3
InChIKeyZPGIBQNQYWZCOF-UHFFFAOYSA-Q
XLogP-2.46
TPSA25.49 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium
CID 7015897
3-methoxypropyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7009442
2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate
CID 7258867
2-methoxyethyl-(1-propylpiperidin-1-ium-4-yl)azanium
CID 2058061
diethyl(tricosyl)azanium chloride
CID 141276977
(1-methylpiperidin-1-ium-4-yl)azanium
CID 6991936
diethyl-[3-[[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]azaniumyl]propyl]azanium
CID 7437423
5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 7393074
(4-tert-butylcyclohexyl)-(3-methoxypropyl)azanium
CID 7014294
bis(1-methylpyrrolidin-1-ium);pentane;dibromide
CID 68574045
3-[methyl-(1-methylpiperidin-1-ium-4-yl)azaniumyl]propanoate
CID 7536556
1-methyl-4-[(1S,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 7448472

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium?
The IUPAC name of diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium (CID 7015898) is diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium.
What is the SMILES notation for diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium?
The canonical SMILES for diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium is CC[NH+](CC)CCC[NH2+]C1CC[NH+](C)CC1.
What is the InChIKey of diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium?
The InChIKey is ZPGIBQNQYWZCOF-UHFFFAOYSA-Q. The full InChI is InChI=1S/C13H29N3/c1-4-16(5-2)10-6-9-14-13-7-11-15(3)12-8-13/h13-14H,4-12H2,1-3H3/p+3.
What are the key properties of diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium?
diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium has a molecular weight of 230.42 g/mol, XLogP of -2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium is sourced from PubChem (CID 7015898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).