sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate

C8H17N4NaO4 — CID 87670814

IUPACsodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
SMILESCC(=O)[O-].NC(N)=NCCCC(N)C(=O)O.[Na+]
InChIInChI=1S/C6H14N4O2.C2H4O2.Na/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H3,(H,3,4);/q;;+1/p-1
InChIKeyCXKVACLNGYVMTI-UHFFFAOYSA-M
MW256.24 g/mol
LogP-5.79
Rot. Bonds5

About sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate

sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate (PubChem CID 87670814) has the molecular formula C8H17N4NaO4 and a molecular weight of 256.24 g/mol. Its IUPAC name is sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate.

Molecular Properties

Compound Namesodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
PubChem CID87670814
Molecular FormulaC8H17N4NaO4
Molecular Weight256.24 g/mol
Exact Mass256.11
IUPAC Namesodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
SMILESCC(=O)[O-].NC(N)=NCCCC(N)C(=O)O.[Na+]
InChIInChI=1S/C6H14N4O2.C2H4O2.Na/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H3,(H,3,4);/q;;+1/p-1
InChIKeyCXKVACLNGYVMTI-UHFFFAOYSA-M
XLogP-5.79
TPSA167.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-5.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate
CID 173326115
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
disodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioate
CID 174872928
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate?
The IUPAC name of sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate (CID 87670814) is sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate.
What is the SMILES notation for sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate?
The canonical SMILES for sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate is CC(=O)[O-].NC(N)=NCCCC(N)C(=O)O.[Na+].
What is the InChIKey of sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate?
The InChIKey is CXKVACLNGYVMTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N4O2.C2H4O2.Na/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate?
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate has a molecular weight of 256.24 g/mol, XLogP of -5.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate is sourced from PubChem (CID 87670814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).