[3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid

C6H16N2O7P2 — CID 23196090

IUPAC[3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESC/C(N)=N\C(C)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H16N2O7P2/c1-4(8-5(2)7)3-6(9,16(10,11)12)17(13,14)15/h4,9H,3H2,1-2H3,(H2,7,8)(H2,10,11,12)(H2,13,14,15)
InChIKeySNLYHIUVKGHJCT-UHFFFAOYSA-N
MW290.15 g/mol
LogP-0.86
Rot. Bonds5

About [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid

[3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 23196090) has the molecular formula C6H16N2O7P2 and a molecular weight of 290.15 g/mol. Its IUPAC name is [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
PubChem CID23196090
Molecular FormulaC6H16N2O7P2
Molecular Weight290.15 g/mol
Exact Mass290.04
IUPAC Name[3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
SMILESC/C(N)=N\C(C)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H16N2O7P2/c1-4(8-5(2)7)3-6(9,16(10,11)12)17(13,14)15/h4,9H,3H2,1-2H3,(H2,7,8)(H2,10,11,12)(H2,13,14,15)
InChIKeySNLYHIUVKGHJCT-UHFFFAOYSA-N
XLogP-0.86
TPSA173.67 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.15
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N'-(4,4-difluorobutan-2-yl)ethanimidamide
CID 131134560
N'-(1-methoxypropan-2-yl)ethanimidamide
CID 62049796
[(2S)-2-amino-4-methylpentan-2-yl]phosphonic acid
CID 7167688
2-(2-hydroxy-2,2-diphosphonoethyl)-3-phosphonobutanedioic acid
CID 57041307
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
CID 174676436
(2-amino-4-methylpentan-2-yl)phosphonic acid;hydrate
CID 53393196
2-(1-aminoethylideneamino)-N,N-dimethylpropanamide
CID 63173364
(1-dimethoxyphosphoryl-1,2-dihydroxyethyl)phosphonic acid
CID 54221090
(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium
CID 16750060
[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 10955930
ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
(4-amino-1-hydroxy-4-methylselanyl-1-phosphonobutyl)phosphonic acid
CID 174994395

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 23196090) is [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid is C/C(N)=N\C(C)CC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
The InChIKey is SNLYHIUVKGHJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O7P2/c1-4(8-5(2)7)3-6(9,16(10,11)12)17(13,14)15/h4,9H,3H2,1-2H3,(H2,7,8)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid?
[3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 290.15 g/mol, XLogP of -0.86, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethylideneamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 23196090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).