2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate

C7H17N4O2+ — CID 20723678

IUPAC2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate
SMILESC[N+](CCCC([NH3+])C(=O)[O-])=C(N)N
InChIInChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H4,9,10,12,13)/p+1
InChIKeyXIXHNLGJMAXREG-UHFFFAOYSA-O
MW189.24 g/mol
LogP-3.96
Rot. Bonds5

About 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate

2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate (PubChem CID 20723678) has the molecular formula C7H17N4O2+ and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate.

Molecular Properties

Compound Name2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate
PubChem CID20723678
Molecular FormulaC7H17N4O2+
Molecular Weight189.24 g/mol
Exact Mass189.13
IUPAC Name2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate
SMILESC[N+](CCCC([NH3+])C(=O)[O-])=C(N)N
InChIInChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H4,9,10,12,13)/p+1
InChIKeyXIXHNLGJMAXREG-UHFFFAOYSA-O
XLogP-3.96
TPSA122.82 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-3.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(azaniumyl)hexanoate
CID 5242389
(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
5-[[amino(azaniumyl)methyl]amino]-2-azaniumylpentanoate
CID 21354865
(2R)-5-[amino(nitramido)methylidene]azaniumyl-2-azaniumylpentanoate
CID 6999895
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
2-azaniumyl-4-(methylsulfonimidoyl)butanoate
CID 25201243
(2S)-2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate
CID 36688185
2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate
CID 140748256
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2R)-2-ammonio-3-selanylpropanoate
CID 25245418

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate?
The IUPAC name of 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate (CID 20723678) is 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate.
What is the SMILES notation for 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate?
The canonical SMILES for 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate is C[N+](CCCC([NH3+])C(=O)[O-])=C(N)N.
What is the InChIKey of 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate?
The InChIKey is XIXHNLGJMAXREG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H4,9,10,12,13)/p+1.
What are the key properties of 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate?
2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate has a molecular weight of 189.24 g/mol, XLogP of -3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate is sourced from PubChem (CID 20723678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).