2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)

C14H30N4O8 — CID 139145505

IUPAC2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)
SMILESO=C([O-])CCC(=O)[O-].O=C([O-])CCC(=O)[O-].[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]
InChIInChI=1S/C6H18N4.2C4H6O4/c7-1-3-9-5-6-10-4-2-8;2*5-3(6)1-2-4(7)8/h9-10H,1-8H2;2*1-2H2,(H,5,6)(H,7,8)
InChIKeySCVIYTAVKJBBEL-UHFFFAOYSA-N
MW382.41 g/mol
LogP-10.87
Rot. Bonds13

About 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)

2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate) (PubChem CID 139145505) has the molecular formula C14H30N4O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate).

Molecular Properties

Compound Name2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)
PubChem CID139145505
Molecular FormulaC14H30N4O8
Molecular Weight382.41 g/mol
Exact Mass382.21
IUPAC Name2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)
SMILESO=C([O-])CCC(=O)[O-].O=C([O-])CCC(=O)[O-].[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]
InChIInChI=1S/C6H18N4.2C4H6O4/c7-1-3-9-5-6-10-4-2-8;2*5-3(6)1-2-4(7)8/h9-10H,1-8H2;2*1-2H2,(H,5,6)(H,7,8)
InChIKeySCVIYTAVKJBBEL-UHFFFAOYSA-N
XLogP-10.87
TPSA249.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 5-10.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-azaniumylbutylazaniumyl)propanoate
CID 156621403
bis(bis(2-hydroxyethyl)azanium);butanedioate
CID 87299345
bis(butanedioate);osmium(4+)
CID 159559487
copper;zinc;bis(butanedioate)
CID 159835693
azanium;lithium;butanedioate
CID 18352245
pentakis(4-hydroxy-4-oxobutanoate);niobium(5+)
CID 161140385
6-azaniumylhexylazanium;pentanedioate
CID 22482637
4-oxoheptanedioate
CID 6995280
disodium;butanedioate;methanol
CID 160588999
butanedioate;propanedioate
CID 18423363
calcium bis(4-hydroxy-4-oxobutanoate)
CID 88814404
zinc 2-oxopentanedioate
CID 10236089

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)?
The IUPAC name of 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate) (CID 139145505) is 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate).
What is the SMILES notation for 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)?
The canonical SMILES for 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate) is O=C([O-])CCC(=O)[O-].O=C([O-])CCC(=O)[O-].[NH3+]CC[NH2+]CC[NH2+]CC[NH3+].
What is the InChIKey of 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)?
The InChIKey is SCVIYTAVKJBBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18N4.2C4H6O4/c7-1-3-9-5-6-10-4-2-8;2*5-3(6)1-2-4(7)8/h9-10H,1-8H2;2*1-2H2,(H,5,6)(H,7,8).
What are the key properties of 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate)?
2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate) has a molecular weight of 382.41 g/mol, XLogP of -10.87, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[2-(2-azaniumylethylazaniumyl)ethyl]azanium;bis(butanedioate) is sourced from PubChem (CID 139145505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).