[1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)

C6H11FeN4O2 — CID 137182735

IUPAC[1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)
SMILESNC(N)=NCCC(=[Fe+])[C-](N)C(=O)O
InChIInChI=1S/C6H11N4O2.Fe/c7-4(5(11)12)2-1-3-10-6(8)9;/h1,3,7H2,(H,11,12)(H4,8,9,10);/q-1;+1
InChIKeyLPQAKTHECMXNON-UHFFFAOYSA-N
MW227.02 g/mol
LogP-2.06
Rot. Bonds5

About [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)

[1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+) (PubChem CID 137182735) has the molecular formula C6H11FeN4O2 and a molecular weight of 227.02 g/mol. Its IUPAC name is [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+).

Molecular Properties

Compound Name[1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)
PubChem CID137182735
Molecular FormulaC6H11FeN4O2
Molecular Weight227.02 g/mol
Exact Mass227.02
IUPAC Name[1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)
SMILESNC(N)=NCCC(=[Fe+])[C-](N)C(=O)O
InChIInChI=1S/C6H11N4O2.Fe/c7-4(5(11)12)2-1-3-10-6(8)9;/h1,3,7H2,(H,11,12)(H4,8,9,10);/q-1;+1
InChIKeyLPQAKTHECMXNON-UHFFFAOYSA-N
XLogP-2.06
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.02
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(diaminomethylideneamino)propanoate
CID 19020673
2-[2-(diaminomethylideneamino)ethyl]guanidine
CID 25831
CID 156592344
CID 156592344
(4S)-4-amino-7-(diaminomethylideneamino)heptanoic acid
CID 87088129
(E)-2-amino-7-(diaminomethylideneamino)-4,5-dimethylhept-4-enoic acid
CID 46700879
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
CID 158146578
2-butylguanidine;octadecanoic acid
CID 158758420
azane;2-(diaminomethylideneamino)acetic acid
CID 174297206
2-(diaminomethylideneamino)acetic acid;hydrate
CID 141191811
acetic acid;2-(22-aminodocosyl)guanidine
CID 172684363
2-(5-oxoheptyl)guanidine
CID 89070451

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)?
The IUPAC name of [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+) (CID 137182735) is [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+).
What is the SMILES notation for [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)?
The canonical SMILES for [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+) is NC(N)=NCCC(=[Fe+])[C-](N)C(=O)O.
What is the InChIKey of [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)?
The InChIKey is LPQAKTHECMXNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N4O2.Fe/c7-4(5(11)12)2-1-3-10-6(8)9;/h1,3,7H2,(H,11,12)(H4,8,9,10);/q-1;+1.
What are the key properties of [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+)?
[1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+) has a molecular weight of 227.02 g/mol, XLogP of -2.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-carboxy-4-(diaminomethylideneamino)butan-2-ylidene]iron(1+) is sourced from PubChem (CID 137182735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).