tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate

C18H45N12O10P — CID 131716335

IUPACtris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate
SMILESNC(N)=NCCC[C@H]([NH3+])C(=O)O.NC(N)=NCCC[C@H]([NH3+])C(=O)O.NC(N)=NCCC[C@H]([NH3+])C(=O)O.O=P([O-])([O-])[O-]
InChIInChI=1S/3C6H14N4O2.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)/t3*4-;/m000./s1
InChIKeyOHDBPOYAFZHWQO-FOIRCHMTSA-N
MW620.61 g/mol
LogP-9.62
Rot. Bonds15

About tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate

tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate (PubChem CID 131716335) has the molecular formula C18H45N12O10P and a molecular weight of 620.61 g/mol. Its IUPAC name is tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate.

Molecular Properties

Compound Nametris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate
PubChem CID131716335
Molecular FormulaC18H45N12O10P
Molecular Weight620.61 g/mol
Exact Mass620.31
IUPAC Nametris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate
SMILESNC(N)=NCCC[C@H]([NH3+])C(=O)O.NC(N)=NCCC[C@H]([NH3+])C(=O)O.NC(N)=NCCC[C@H]([NH3+])C(=O)O.O=P([O-])([O-])[O-]
InChIInChI=1S/3C6H14N4O2.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)/t3*4-;/m000./s1
InChIKeyOHDBPOYAFZHWQO-FOIRCHMTSA-N
XLogP-9.62
TPSA474.27 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 5-9.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

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

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
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274

Frequently Asked Questions

What is the IUPAC name of tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate?
The IUPAC name of tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate (CID 131716335) is tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate.
What is the SMILES notation for tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate?
The canonical SMILES for tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate is NC(N)=NCCC[C@H]([NH3+])C(=O)O.NC(N)=NCCC[C@H]([NH3+])C(=O)O.NC(N)=NCCC[C@H]([NH3+])C(=O)O.O=P([O-])([O-])[O-].
What is the InChIKey of tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate?
The InChIKey is OHDBPOYAFZHWQO-FOIRCHMTSA-N. The full InChI is InChI=1S/3C6H14N4O2.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)/t3*4-;/m000./s1.
What are the key properties of tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate?
tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate has a molecular weight of 620.61 g/mol, XLogP of -9.62, 15 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate is sourced from PubChem (CID 131716335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).