[5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid

C10H28N3O9P3 — CID 158337089

IUPAC[5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid
SMILESO=P(O)(O)CNCCCCCNCCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C10H28N3O9P3/c14-23(15,16)8-12-5-3-1-2-4-11-6-7-13(9-24(17,18)19)10-25(20,21)22/h11-12H,1-10H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyBFCPQHQQKHBQPQ-UHFFFAOYSA-N
MW427.27 g/mol
LogP-0.96
Rot. Bonds15

About [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid

[5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid (PubChem CID 158337089) has the molecular formula C10H28N3O9P3 and a molecular weight of 427.27 g/mol. Its IUPAC name is [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid.

Molecular Properties

Compound Name[5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid
PubChem CID158337089
Molecular FormulaC10H28N3O9P3
Molecular Weight427.27 g/mol
Exact Mass427.10
IUPAC Name[5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid
SMILESO=P(O)(O)CNCCCCCNCCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C10H28N3O9P3/c14-23(15,16)8-12-5-3-1-2-4-11-6-7-13(9-24(17,18)19)10-25(20,21)22/h11-12H,1-10H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyBFCPQHQQKHBQPQ-UHFFFAOYSA-N
XLogP-0.96
TPSA199.89 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.27
LogP ≤ 5-0.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455
CID 170846760
CID 170846760
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
CID 85470345
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
potassium [2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057739
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732
CID 131887973
CID 131887973
[8-(diaminomethylideneamino)octylamino]methylphosphonic acid;hydrate
CID 88668506
[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid
CID 59414854

Frequently Asked Questions

What is the IUPAC name of [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid?
The IUPAC name of [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid (CID 158337089) is [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid.
What is the SMILES notation for [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid?
The canonical SMILES for [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid is O=P(O)(O)CNCCCCCNCCN(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid?
The InChIKey is BFCPQHQQKHBQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H28N3O9P3/c14-23(15,16)8-12-5-3-1-2-4-11-6-7-13(9-24(17,18)19)10-25(20,21)22/h11-12H,1-10H2,(H2,14,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid?
[5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid has a molecular weight of 427.27 g/mol, XLogP of -0.96, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[bis(phosphonomethyl)amino]ethylamino]pentylamino]methylphosphonic acid is sourced from PubChem (CID 158337089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).