calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride

C7H18CaN4O5 — CID 174862078

IUPACcalcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride
SMILESNC(N)=NCCCC(N)C(=O)O.O=C(O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H14N4O2.CH2O3.Ca.2H/c7-4(5(11)12)2-1-3-10-6(8)9;2-1(3)4;;;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);(H2,2,3,4);;;/q;;+2;2*-1
InChIKeyKVNMVBPACXBQKB-UHFFFAOYSA-N
MW278.32 g/mol
LogP-1.48
Rot. Bonds5

About calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride

calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride (PubChem CID 174862078) has the molecular formula C7H18CaN4O5 and a molecular weight of 278.32 g/mol. Its IUPAC name is calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride.

Molecular Properties

Compound Namecalcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride
PubChem CID174862078
Molecular FormulaC7H18CaN4O5
Molecular Weight278.32 g/mol
Exact Mass278.09
IUPAC Namecalcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride
SMILESNC(N)=NCCCC(N)C(=O)O.O=C(O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H14N4O2.CH2O3.Ca.2H/c7-4(5(11)12)2-1-3-10-6(8)9;2-1(3)4;;;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);(H2,2,3,4);;;/q;;+2;2*-1
InChIKeyKVNMVBPACXBQKB-UHFFFAOYSA-N
XLogP-1.48
TPSA185.25 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.32
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
calcium;magnesium;sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;hydride;trihydrochloride
CID 175124660
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(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;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162085050

Frequently Asked Questions

What is the IUPAC name of calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride?
The IUPAC name of calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride (CID 174862078) is calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride.
What is the SMILES notation for calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride?
The canonical SMILES for calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride is NC(N)=NCCCC(N)C(=O)O.O=C(O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride?
The InChIKey is KVNMVBPACXBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2.CH2O3.Ca.2H/c7-4(5(11)12)2-1-3-10-6(8)9;2-1(3)4;;;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);(H2,2,3,4);;;/q;;+2;2*-1.
What are the key properties of calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride?
calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride has a molecular weight of 278.32 g/mol, XLogP of -1.48, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride is sourced from PubChem (CID 174862078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).