[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid

C16H40N2O12P4 — CID 50906180

IUPAC[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CCCCCCCCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C16H40N2O12P4/c19-31(20,21)13-17(14-32(22,23)24)11-9-7-5-3-1-2-4-6-8-10-12-18(15-33(25,26)27)16-34(28,29)30/h1-16H2,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
InChIKeyQEPLGONGZNFGNG-UHFFFAOYSA-N
MW576.39 g/mol
LogP2.03
Rot. Bonds21

About [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid

[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 50906180) has the molecular formula C16H40N2O12P4 and a molecular weight of 576.39 g/mol. Its IUPAC name is [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID50906180
Molecular FormulaC16H40N2O12P4
Molecular Weight576.39 g/mol
Exact Mass576.15
IUPAC Name[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CCCCCCCCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C16H40N2O12P4/c19-31(20,21)13-17(14-32(22,23)24)11-9-7-5-3-1-2-4-6-8-10-12-18(15-33(25,26)27)16-34(28,29)30/h1-16H2,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
InChIKeyQEPLGONGZNFGNG-UHFFFAOYSA-N
XLogP2.03
TPSA236.60 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.39
LogP ≤ 52.03
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

CID 170846760
CID 170846760
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455
[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid
CID 59414854
azane;[hexyl(phosphonomethyl)amino]methylphosphonic acid
CID 170846982
[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
CID 20776526
[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
[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid
CID 87658738
[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

Frequently Asked Questions

What is the IUPAC name of [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid (CID 50906180) is [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid is O=P(O)(O)CN(CCCCCCCCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is QEPLGONGZNFGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H40N2O12P4/c19-31(20,21)13-17(14-32(22,23)24)11-9-7-5-3-1-2-4-6-8-10-12-18(15-33(25,26)27)16-34(28,29)30/h1-16H2,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30).
What are the key properties of [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid?
[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 576.39 g/mol, XLogP of 2.03, 21 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 50906180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).