3-(4-azaniumylbutylazaniumyl)propanoate

C7H17N2O2+ — CID 156621403

IUPAC3-(4-azaniumylbutylazaniumyl)propanoate
SMILES[NH3+]CCCC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1
InChIKeyBTSHXVLJDRJCMM-UHFFFAOYSA-O
MW161.22 g/mol
LogP-3.29
Rot. Bonds7

About 3-(4-azaniumylbutylazaniumyl)propanoate

3-(4-azaniumylbutylazaniumyl)propanoate (PubChem CID 156621403) has the molecular formula C7H17N2O2+ and a molecular weight of 161.22 g/mol. Its IUPAC name is 3-(4-azaniumylbutylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(4-azaniumylbutylazaniumyl)propanoate
PubChem CID156621403
Molecular FormulaC7H17N2O2+
Molecular Weight161.22 g/mol
Exact Mass161.13
IUPAC Name3-(4-azaniumylbutylazaniumyl)propanoate
SMILES[NH3+]CCCC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1
InChIKeyBTSHXVLJDRJCMM-UHFFFAOYSA-O
XLogP-3.29
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.22
LogP ≤ 5-3.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)
CID 139145505
6-azaniumylhexylazanium;pentanedioate
CID 22482637
dodecylazanium;octadecanoate
CID 21217555
nonylazanium;octadecanoate
CID 21217491
bis(bis(2-hydroxyethyl)azanium);butanedioate
CID 87299345
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
(Z)-octadec-9-enoate;octylazanium
CID 135289707
CID 164909833
CID 164909833
strontium hexanedioate
CID 134687758
cadmium(2+);pentanedioate
CID 19376914
bis(antimony(3+));tris(pentanedioate)
CID 19376891
magnesium hexanedioate
CID 24074

Frequently Asked Questions

What is the IUPAC name of 3-(4-azaniumylbutylazaniumyl)propanoate?
The IUPAC name of 3-(4-azaniumylbutylazaniumyl)propanoate (CID 156621403) is 3-(4-azaniumylbutylazaniumyl)propanoate.
What is the SMILES notation for 3-(4-azaniumylbutylazaniumyl)propanoate?
The canonical SMILES for 3-(4-azaniumylbutylazaniumyl)propanoate is [NH3+]CCCC[NH2+]CCC(=O)[O-].
What is the InChIKey of 3-(4-azaniumylbutylazaniumyl)propanoate?
The InChIKey is BTSHXVLJDRJCMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1.
What are the key properties of 3-(4-azaniumylbutylazaniumyl)propanoate?
3-(4-azaniumylbutylazaniumyl)propanoate has a molecular weight of 161.22 g/mol, XLogP of -3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azaniumylbutylazaniumyl)propanoate is sourced from PubChem (CID 156621403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).