[(cycloheptylamino)-phosphonomethyl]phosphonic acid

C8H19NO6P2 — CID 3699

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IUPAC[(cycloheptylamino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O
InChIInChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyLWRDQHOZTAOILO-UHFFFAOYSA-N
MW287.19 g/mol
LogP0.94
Rot. Bonds4

About [(cycloheptylamino)-phosphonomethyl]phosphonic acid

[(cycloheptylamino)-phosphonomethyl]phosphonic acid (PubChem CID 3699) has the molecular formula C8H19NO6P2 and a molecular weight of 287.19 g/mol. Its IUPAC name is [(cycloheptylamino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(cycloheptylamino)-phosphonomethyl]phosphonic acid
PubChem CID3699
Molecular FormulaC8H19NO6P2
Molecular Weight287.19 g/mol
Exact Mass287.07
IUPAC Name[(cycloheptylamino)-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O
InChIInChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyLWRDQHOZTAOILO-UHFFFAOYSA-N
XLogP0.94
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cimadronate
CID 405386
[2-(Cyclohexylamino)ethane-1,1-Diyl]bisphosphonic Acid
CID 21803454
[(Octylamino)-phosphonomethyl]phosphonic acid
CID 405397
[(Cyclooctylamino)-phosphonomethyl]phosphonic acid
CID 406072
(Cycloheptylamino-hydroxy-phosphono-methyl)-phosphonic acid
CID 9944256
N-nonyl-aminomethylene-bisphosphonate
CID 406057
[(Heptan-2-ylamino)-phosphonomethyl]phosphonic acid
CID 44298500
[2-(Heptan-2-ylamino)-1-phosphonoethyl]phosphonic acid
CID 71575718
[1-Amino-2-(cycloheptylamino)ethyl]phosphonic acid
CID 127049824
(Cycloheptylamino)carbonylphosphonic acid
CID 11447356
[(Decylamino)-phosphonomethyl]phosphonic acid
CID 21514040
Incadronate
CID 156594044

Frequently Asked Questions

What is the IUPAC name of [(cycloheptylamino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(cycloheptylamino)-phosphonomethyl]phosphonic acid (CID 3699) is [(cycloheptylamino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(cycloheptylamino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(cycloheptylamino)-phosphonomethyl]phosphonic acid is O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O.
What is the InChIKey of [(cycloheptylamino)-phosphonomethyl]phosphonic acid?
The InChIKey is LWRDQHOZTAOILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [(cycloheptylamino)-phosphonomethyl]phosphonic acid?
[(cycloheptylamino)-phosphonomethyl]phosphonic acid has a molecular weight of 287.19 g/mol, XLogP of 0.94, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(cycloheptylamino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 3699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).