4-phosphonobutylphosphonic acid;propane-1,3-diamine

C7H22N2O6P2 — CID 18949670

IUPAC4-phosphonobutylphosphonic acid;propane-1,3-diamine
SMILESNCCCN.O=P(O)(O)CCCCP(=O)(O)O
InChIInChI=1S/C4H12O6P2.C3H10N2/c5-11(6,7)3-1-2-4-12(8,9)10;4-2-1-3-5/h1-4H2,(H2,5,6,7)(H2,8,9,10);1-5H2
InChIKeyCHRXPRHGNTYYML-UHFFFAOYSA-N
MW292.21 g/mol
LogP-0.58
Rot. Bonds7

About 4-phosphonobutylphosphonic acid;propane-1,3-diamine

4-phosphonobutylphosphonic acid;propane-1,3-diamine (PubChem CID 18949670) has the molecular formula C7H22N2O6P2 and a molecular weight of 292.21 g/mol. Its IUPAC name is 4-phosphonobutylphosphonic acid;propane-1,3-diamine.

Molecular Properties

Compound Name4-phosphonobutylphosphonic acid;propane-1,3-diamine
PubChem CID18949670
Molecular FormulaC7H22N2O6P2
Molecular Weight292.21 g/mol
Exact Mass292.10
IUPAC Name4-phosphonobutylphosphonic acid;propane-1,3-diamine
SMILESNCCCN.O=P(O)(O)CCCCP(=O)(O)O
InChIInChI=1S/C4H12O6P2.C3H10N2/c5-11(6,7)3-1-2-4-12(8,9)10;4-2-1-3-5/h1-4H2,(H2,5,6,7)(H2,8,9,10);1-5H2
InChIKeyCHRXPRHGNTYYML-UHFFFAOYSA-N
XLogP-0.58
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
3-aminopropylphosphonic acid;dihydroxy(oxo)phosphanium
CID 88769819
5-phosphonopentylphosphonic acid
CID 2773804
aminomethylphosphonic acid;butane-1,4-diamine
CID 159694397
pentane-1,5-diamine;phosphonomethylphosphonic acid
CID 20502841
4-[amino(hydroxy)phosphanyl]butylphosphonic acid
CID 176655418
7-iodoheptylphosphonic acid
CID 87684767
hexylphosphonic acid;octylphosphonic acid
CID 155346901
5-bromopentylphosphonic acid
CID 22708594
7-sulfanylheptylphosphonic acid
CID 87685663
11-bromoundecylphosphonic acid
CID 87683960
19-bromononadecylphosphonic acid
CID 87687011

Frequently Asked Questions

What is the IUPAC name of 4-phosphonobutylphosphonic acid;propane-1,3-diamine?
The IUPAC name of 4-phosphonobutylphosphonic acid;propane-1,3-diamine (CID 18949670) is 4-phosphonobutylphosphonic acid;propane-1,3-diamine.
What is the SMILES notation for 4-phosphonobutylphosphonic acid;propane-1,3-diamine?
The canonical SMILES for 4-phosphonobutylphosphonic acid;propane-1,3-diamine is NCCCN.O=P(O)(O)CCCCP(=O)(O)O.
What is the InChIKey of 4-phosphonobutylphosphonic acid;propane-1,3-diamine?
The InChIKey is CHRXPRHGNTYYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12O6P2.C3H10N2/c5-11(6,7)3-1-2-4-12(8,9)10;4-2-1-3-5/h1-4H2,(H2,5,6,7)(H2,8,9,10);1-5H2.
What are the key properties of 4-phosphonobutylphosphonic acid;propane-1,3-diamine?
4-phosphonobutylphosphonic acid;propane-1,3-diamine has a molecular weight of 292.21 g/mol, XLogP of -0.58, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phosphonobutylphosphonic acid;propane-1,3-diamine is sourced from PubChem (CID 18949670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).