trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate

C18H42N12Na3O10P — CID 173326115

IUPACtrisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate
SMILESNC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/3C6H14N4O2.3Na.H3O4P/c3*7-4(5(11)12)2-1-3-10-6(8)9;;;;1-5(2,3)4/h3*4H,1-3,7H2,(H,11,12)(H4,8,9,10);;;;(H3,1,2,3,4)/q;;;3*+1;/p-3/t3*4-;;;;/m000..../s1
InChIKeyYGHKLRYEFCCYRN-KALODSIISA-K
MW686.55 g/mol
LogP-16.46
Rot. Bonds15

About trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate

trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate (PubChem CID 173326115) has the molecular formula C18H42N12Na3O10P and a molecular weight of 686.55 g/mol. Its IUPAC name is trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate.

Molecular Properties

Compound Nametrisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate
PubChem CID173326115
Molecular FormulaC18H42N12Na3O10P
Molecular Weight686.55 g/mol
Exact Mass686.26
IUPAC Nametrisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate
SMILESNC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/3C6H14N4O2.3Na.H3O4P/c3*7-4(5(11)12)2-1-3-10-6(8)9;;;;1-5(2,3)4/h3*4H,1-3,7H2,(H,11,12)(H4,8,9,10);;;;(H3,1,2,3,4)/q;;;3*+1;/p-3/t3*4-;;;;/m000..../s1
InChIKeyYGHKLRYEFCCYRN-KALODSIISA-K
XLogP-16.46
TPSA469.41 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.55
LogP ≤ 5-16.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(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
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337
calcium;magnesium;sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;hydride;trihydrochloride
CID 175124660
calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride
CID 174862078

Frequently Asked Questions

What is the IUPAC name of trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate?
The IUPAC name of trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate (CID 173326115) is trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate.
What is the SMILES notation for trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate?
The canonical SMILES for trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate is NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate?
The InChIKey is YGHKLRYEFCCYRN-KALODSIISA-K. The full InChI is InChI=1S/3C6H14N4O2.3Na.H3O4P/c3*7-4(5(11)12)2-1-3-10-6(8)9;;;;1-5(2,3)4/h3*4H,1-3,7H2,(H,11,12)(H4,8,9,10);;;;(H3,1,2,3,4)/q;;;3*+1;/p-3/t3*4-;;;;/m000..../s1.
What are the key properties of trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate?
trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate has a molecular weight of 686.55 g/mol, XLogP of -16.46, 15 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate is sourced from PubChem (CID 173326115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).