[8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate

C10H27N4O4P — CID 88668506

IUPAC[8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate
SMILESNC(N)=NCCCCCCCCNCP(=O)(O)O.O
InChIInChI=1S/C10H25N4O3P.H2O/c11-10(12)14-8-6-4-2-1-3-5-7-13-9-18(15,16)17;/h13H,1-9H2,(H4,11,12,14)(H2,15,16,17);1H2
InChIKeyZCDDLOPSJVIADW-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.50
Rot. Bonds11

About [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate

[8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate (PubChem CID 88668506) has the molecular formula C10H27N4O4P and a molecular weight of 298.32 g/mol. Its IUPAC name is [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate.

Molecular Properties

Compound Name[8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate
PubChem CID88668506
Molecular FormulaC10H27N4O4P
Molecular Weight298.32 g/mol
Exact Mass298.18
IUPAC Name[8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate
SMILESNC(N)=NCCCCCCCCNCP(=O)(O)O.O
InChIInChI=1S/C10H25N4O3P.H2O/c11-10(12)14-8-6-4-2-1-3-5-7-13-9-18(15,16)17;/h13H,1-9H2,(H4,11,12,14)(H2,15,16,17);1H2
InChIKeyZCDDLOPSJVIADW-UHFFFAOYSA-N
XLogP-0.50
TPSA165.46 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

2-[7-(ethylamino)heptyl]guanidine
CID 10104259
2-[5-(3-methylbut-2-enylamino)pentyl]guanidine
CID 142908035
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
2-[8-[8-(diaminomethylideneamino)octylamino]octyl]-1-(2-methylprop-1-enyl)guanidine
CID 46845149
[5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid
CID 158337089
[(1R)-1-amino-4-(diaminomethylideneamino)butyl]phosphonic acid
CID 71563402
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
CID 10526684
2-(4-nitramidobutyl)guanidine;hydrobromide
CID 86742058
(1E)-1-[amino-[6-(diaminomethylideneamino)hexylamino]methylidene]-2-[6-(diaminomethylideneamino)hexyl]guanidine
CID 176538744
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
CID 19043112

Frequently Asked Questions

What is the IUPAC name of [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate?
The IUPAC name of [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate (CID 88668506) is [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate.
What is the SMILES notation for [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate?
The canonical SMILES for [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate is NC(N)=NCCCCCCCCNCP(=O)(O)O.O.
What is the InChIKey of [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate?
The InChIKey is ZCDDLOPSJVIADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25N4O3P.H2O/c11-10(12)14-8-6-4-2-1-3-5-7-13-9-18(15,16)17;/h13H,1-9H2,(H4,11,12,14)(H2,15,16,17);1H2.
What are the key properties of [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate?
[8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate has a molecular weight of 298.32 g/mol, XLogP of -0.50, 11 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate is sourced from PubChem (CID 88668506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).