[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate

C6H16N6O8 — CID 139064900

IUPAC[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
SMILESNC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C6H14N4O2.2NO3/c7-4(5(11)12)2-1-3-10-6(8)9;2*2-1(3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);;/q;2*-1/p+2/t4-;;/m0../s1
InChIKeyNMLOJLQASKNFPB-FHNDMYTFSA-P
MW300.23 g/mol
LogP-4.66
Rot. Bonds5

About [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate

[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate (PubChem CID 139064900) has the molecular formula C6H16N6O8 and a molecular weight of 300.23 g/mol. Its IUPAC name is [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate.

Molecular Properties

Compound Name[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
PubChem CID139064900
Molecular FormulaC6H16N6O8
Molecular Weight300.23 g/mol
Exact Mass300.10
IUPAC Name[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
SMILESNC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C6H14N4O2.2NO3/c7-4(5(11)12)2-1-3-10-6(8)9;2*2-1(3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);;/q;2*-1/p+2/t4-;;/m0../s1
InChIKeyNMLOJLQASKNFPB-FHNDMYTFSA-P
XLogP-4.66
TPSA263.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-4.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 6995104
[(4S)-4-azaniumyl-5-oxohexyl]-(diaminomethylidene)azanium
CID 146162325
(2R)-5-[amino(nitramido)methylidene]azaniumyl-2-azaniumylpentanoate
CID 6999895
[4-azaniumyl-5-[[1-[[1-carboxy-4-(diaminomethylideneazaniumyl)butyl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 21035894
[(5S)-5-azaniumyl-6-methoxy-6-oxohexyl]-(diaminomethylidene)azanium
CID 9430167
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
CID 7009611
(4-azaniumyl-4-hydroxybutyl)-(diaminomethylidene)azanium
CID 58710761
(2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate
CID 139182397
[(4S)-4-carboxy-4-(dimethylamino)butyl]-(diaminomethylidene)azanium
CID 102255099
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate
CID 6992562
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
CID 7009551
tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate
CID 131716335

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate?
The IUPAC name of [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate (CID 139064900) is [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate.
What is the SMILES notation for [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate?
The canonical SMILES for [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate is NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate?
The InChIKey is NMLOJLQASKNFPB-FHNDMYTFSA-P. The full InChI is InChI=1S/C6H14N4O2.2NO3/c7-4(5(11)12)2-1-3-10-6(8)9;2*2-1(3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);;/q;2*-1/p+2/t4-;;/m0../s1.
What are the key properties of [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate?
[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate has a molecular weight of 300.23 g/mol, XLogP of -4.66, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate is sourced from PubChem (CID 139064900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).