(1,13-dinitroso-13-phosphonotridecyl)phosphonic acid

C13H28N2O8P2 — CID 57285640

IUPAC(1,13-dinitroso-13-phosphonotridecyl)phosphonic acid
SMILESO=NC(CCCCCCCCCCCC(N=O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H28N2O8P2/c16-14-12(24(18,19)20)10-8-6-4-2-1-3-5-7-9-11-13(15-17)25(21,22)23/h12-13H,1-11H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyMBLXGROLIAYWJH-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.82
Rot. Bonds16

About (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid

(1,13-dinitroso-13-phosphonotridecyl)phosphonic acid (PubChem CID 57285640) has the molecular formula C13H28N2O8P2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid.

Molecular Properties

Compound Name(1,13-dinitroso-13-phosphonotridecyl)phosphonic acid
PubChem CID57285640
Molecular FormulaC13H28N2O8P2
Molecular Weight402.32 g/mol
Exact Mass402.13
IUPAC Name(1,13-dinitroso-13-phosphonotridecyl)phosphonic acid
SMILESO=NC(CCCCCCCCCCCC(N=O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H28N2O8P2/c16-14-12(24(18,19)20)10-8-6-4-2-1-3-5-7-9-11-13(15-17)25(21,22)23/h12-13H,1-11H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyMBLXGROLIAYWJH-UHFFFAOYSA-N
XLogP3.82
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.82
H-Bond Donors ≤ 54
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

(1,6-dinitroso-6-phosphonohexyl)phosphonic acid
CID 57047107
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
(5-hydroxy-1-phosphonopentyl)phosphonic acid
CID 54062023
11-sulfanyldodecylphosphonic acid
CID 171475657

Frequently Asked Questions

What is the IUPAC name of (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid?
The IUPAC name of (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid (CID 57285640) is (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid.
What is the SMILES notation for (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid?
The canonical SMILES for (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid is O=NC(CCCCCCCCCCCC(N=O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid?
The InChIKey is MBLXGROLIAYWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O8P2/c16-14-12(24(18,19)20)10-8-6-4-2-1-3-5-7-9-11-13(15-17)25(21,22)23/h12-13H,1-11H2,(H2,18,19,20)(H2,21,22,23).
What are the key properties of (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid?
(1,13-dinitroso-13-phosphonotridecyl)phosphonic acid has a molecular weight of 402.32 g/mol, XLogP of 3.82, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,13-dinitroso-13-phosphonotridecyl)phosphonic acid is sourced from PubChem (CID 57285640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).