ethane-1,2-diamine;4-phosphonobutylphosphonic acid

C6H20N2O6P2 — CID 18320900

IUPACethane-1,2-diamine;4-phosphonobutylphosphonic acid
SMILESNCCN.O=P(O)(O)CCCCP(=O)(O)O
InChIInChI=1S/C4H12O6P2.C2H8N2/c5-11(6,7)3-1-2-4-12(8,9)10;3-1-2-4/h1-4H2,(H2,5,6,7)(H2,8,9,10);1-4H2
InChIKeyCKMMDLFFFBHTEV-UHFFFAOYSA-N
MW278.18 g/mol
LogP-0.97
Rot. Bonds6

About ethane-1,2-diamine;4-phosphonobutylphosphonic acid

ethane-1,2-diamine;4-phosphonobutylphosphonic acid (PubChem CID 18320900) has the molecular formula C6H20N2O6P2 and a molecular weight of 278.18 g/mol. Its IUPAC name is ethane-1,2-diamine;4-phosphonobutylphosphonic acid.

Molecular Properties

Compound Nameethane-1,2-diamine;4-phosphonobutylphosphonic acid
PubChem CID18320900
Molecular FormulaC6H20N2O6P2
Molecular Weight278.18 g/mol
Exact Mass278.08
IUPAC Nameethane-1,2-diamine;4-phosphonobutylphosphonic acid
SMILESNCCN.O=P(O)(O)CCCCP(=O)(O)O
InChIInChI=1S/C4H12O6P2.C2H8N2/c5-11(6,7)3-1-2-4-12(8,9)10;3-1-2-4/h1-4H2,(H2,5,6,7)(H2,8,9,10);1-4H2
InChIKeyCKMMDLFFFBHTEV-UHFFFAOYSA-N
XLogP-0.97
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.18
LogP ≤ 5-0.97
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

4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
5-phosphonopentylphosphonic acid
CID 2773804
3-aminopropylphosphonic acid;dihydroxy(oxo)phosphanium
CID 88769819
aminomethylphosphonic acid;butane-1,4-diamine
CID 159694397
39-phosphonooxynonatriacontylphosphonic acid
CID 87684793
4-[amino(hydroxy)phosphanyl]butylphosphonic acid
CID 176655418
22-phosphonooxydocosylphosphonic acid
CID 87682579
10-iododecylphosphonic acid
CID 87686645
azane;pentylphosphonic acid
CID 173073704
7-iodoheptylphosphonic acid
CID 87684767
19-bromononadecylphosphonic acid
CID 87687011
17-iodoheptadecylphosphonic acid
CID 87684337

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;4-phosphonobutylphosphonic acid?
The IUPAC name of ethane-1,2-diamine;4-phosphonobutylphosphonic acid (CID 18320900) is ethane-1,2-diamine;4-phosphonobutylphosphonic acid.
What is the SMILES notation for ethane-1,2-diamine;4-phosphonobutylphosphonic acid?
The canonical SMILES for ethane-1,2-diamine;4-phosphonobutylphosphonic acid is NCCN.O=P(O)(O)CCCCP(=O)(O)O.
What is the InChIKey of ethane-1,2-diamine;4-phosphonobutylphosphonic acid?
The InChIKey is CKMMDLFFFBHTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12O6P2.C2H8N2/c5-11(6,7)3-1-2-4-12(8,9)10;3-1-2-4/h1-4H2,(H2,5,6,7)(H2,8,9,10);1-4H2.
What are the key properties of ethane-1,2-diamine;4-phosphonobutylphosphonic acid?
ethane-1,2-diamine;4-phosphonobutylphosphonic acid has a molecular weight of 278.18 g/mol, XLogP of -0.97, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;4-phosphonobutylphosphonic acid is sourced from PubChem (CID 18320900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).