pentane-1,5-diamine;phosphonomethylphosphonic acid

C9H38N2O24P8 — CID 20502841

IUPACpentane-1,5-diamine;phosphonomethylphosphonic acid
SMILESNCCCCCN.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O
InChIInChI=1S/C5H14N2.4CH6O6P2/c6-4-2-1-3-5-7;4*2-8(3,4)1-9(5,6)7/h1-7H2;4*1H2,(H2,2,3,4)(H2,5,6,7)
InChIKeyTUXHJAWPUMQCIM-UHFFFAOYSA-N
MW806.18 g/mol
LogP-2.73
Rot. Bonds12

About pentane-1,5-diamine;phosphonomethylphosphonic acid

pentane-1,5-diamine;phosphonomethylphosphonic acid (PubChem CID 20502841) has the molecular formula C9H38N2O24P8 and a molecular weight of 806.18 g/mol. Its IUPAC name is pentane-1,5-diamine;phosphonomethylphosphonic acid.

Molecular Properties

Compound Namepentane-1,5-diamine;phosphonomethylphosphonic acid
PubChem CID20502841
Molecular FormulaC9H38N2O24P8
Molecular Weight806.18 g/mol
Exact Mass805.97
IUPAC Namepentane-1,5-diamine;phosphonomethylphosphonic acid
SMILESNCCCCCN.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O
InChIInChI=1S/C5H14N2.4CH6O6P2/c6-4-2-1-3-5-7;4*2-8(3,4)1-9(5,6)7/h1-7H2;4*1H2,(H2,2,3,4)(H2,5,6,7)
InChIKeyTUXHJAWPUMQCIM-UHFFFAOYSA-N
XLogP-2.73
TPSA512.28 Ų
H-Bond Donors18
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.18
LogP ≤ 5-2.73
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1010

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

hexapotassium;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane;hexane-1,6-diamine;phosphonatomethylphosphonic acid;phosphonomethylphosphonic acid
CID 53487814
aminomethylphosphonic acid;butane-1,4-diamine
CID 159694397
N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid
CID 18373608
(2S)-2,6-diaminohexanoic acid;phosphonomethylphosphonic acid
CID 173046070
CID 162139470
CID 162139470
azane;phosphonomethylphosphonic acid
CID 18674565
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
(7-amino-2-oxo-1-phosphonoheptyl)phosphonic acid
CID 57318893
azane;tetrakis(hexane-1,6-diamine);tris(platinum(2+))
CID 11693801
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318

Frequently Asked Questions

What is the IUPAC name of pentane-1,5-diamine;phosphonomethylphosphonic acid?
The IUPAC name of pentane-1,5-diamine;phosphonomethylphosphonic acid (CID 20502841) is pentane-1,5-diamine;phosphonomethylphosphonic acid.
What is the SMILES notation for pentane-1,5-diamine;phosphonomethylphosphonic acid?
The canonical SMILES for pentane-1,5-diamine;phosphonomethylphosphonic acid is NCCCCCN.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.
What is the InChIKey of pentane-1,5-diamine;phosphonomethylphosphonic acid?
The InChIKey is TUXHJAWPUMQCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2.4CH6O6P2/c6-4-2-1-3-5-7;4*2-8(3,4)1-9(5,6)7/h1-7H2;4*1H2,(H2,2,3,4)(H2,5,6,7).
What are the key properties of pentane-1,5-diamine;phosphonomethylphosphonic acid?
pentane-1,5-diamine;phosphonomethylphosphonic acid has a molecular weight of 806.18 g/mol, XLogP of -2.73, 12 rotatable bonds, 18 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,5-diamine;phosphonomethylphosphonic acid is sourced from PubChem (CID 20502841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).