(1-phosphonoazepan-1-ium-1-yl)phosphonic acid

C6H16NO6P2+ — CID 19103813

IUPAC(1-phosphonoazepan-1-ium-1-yl)phosphonic acid
SMILESO=P(O)(O)[N+]1(P(=O)(O)O)CCCCCC1
InChIInChI=1S/C6H15NO6P2/c8-14(9,10)7(15(11,12)13)5-3-1-2-4-6-7/h1-6H2,(H3-,8,9,10,11,12,13)/p+1
InChIKeyPTIYRORGCAFCDB-UHFFFAOYSA-O
MW260.14 g/mol
LogP0.56
Rot. Bonds2

About (1-phosphonoazepan-1-ium-1-yl)phosphonic acid

(1-phosphonoazepan-1-ium-1-yl)phosphonic acid (PubChem CID 19103813) has the molecular formula C6H16NO6P2+ and a molecular weight of 260.14 g/mol. Its IUPAC name is (1-phosphonoazepan-1-ium-1-yl)phosphonic acid.

Molecular Properties

Compound Name(1-phosphonoazepan-1-ium-1-yl)phosphonic acid
PubChem CID19103813
Molecular FormulaC6H16NO6P2+
Molecular Weight260.14 g/mol
Exact Mass260.04
IUPAC Name(1-phosphonoazepan-1-ium-1-yl)phosphonic acid
SMILESO=P(O)(O)[N+]1(P(=O)(O)O)CCCCCC1
InChIInChI=1S/C6H15NO6P2/c8-14(9,10)7(15(11,12)13)5-3-1-2-4-6-7/h1-6H2,(H3-,8,9,10,11,12,13)/p+1
InChIKeyPTIYRORGCAFCDB-UHFFFAOYSA-O
XLogP0.56
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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carbonic acid;cyclopentane
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ethyl (1-methylpiperidin-1-ium-1-yl)methyl hydrogen phosphate
CID 134215317
pyrrolidin-1-ium-1,1-disulfonic acid
CID 19418368
cyclobutane;ethylphosphonic acid;propane;propanoic acid
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CID 57250936
azetidine;phosphoric acid
CID 172755037
di(cyclooctyl)phosphinic acid
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1-oxidopyrrolidin-1-ium-1-carboxylic acid
CID 87105771

Frequently Asked Questions

What is the IUPAC name of (1-phosphonoazepan-1-ium-1-yl)phosphonic acid?
The IUPAC name of (1-phosphonoazepan-1-ium-1-yl)phosphonic acid (CID 19103813) is (1-phosphonoazepan-1-ium-1-yl)phosphonic acid.
What is the SMILES notation for (1-phosphonoazepan-1-ium-1-yl)phosphonic acid?
The canonical SMILES for (1-phosphonoazepan-1-ium-1-yl)phosphonic acid is O=P(O)(O)[N+]1(P(=O)(O)O)CCCCCC1.
What is the InChIKey of (1-phosphonoazepan-1-ium-1-yl)phosphonic acid?
The InChIKey is PTIYRORGCAFCDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15NO6P2/c8-14(9,10)7(15(11,12)13)5-3-1-2-4-6-7/h1-6H2,(H3-,8,9,10,11,12,13)/p+1.
What are the key properties of (1-phosphonoazepan-1-ium-1-yl)phosphonic acid?
(1-phosphonoazepan-1-ium-1-yl)phosphonic acid has a molecular weight of 260.14 g/mol, XLogP of 0.56, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphonoazepan-1-ium-1-yl)phosphonic acid is sourced from PubChem (CID 19103813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).