[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium

C9H25NO6P2+2 — CID 78225533

IUPAC[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
SMILESCCCCCCCNCC([P+](O)(O)O)[P+](O)(O)O
InChIInChI=1S/C9H25NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-16H,2-8H2,1H3/q+2
InChIKeySVIBHLYRIRXLIF-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.35
Rot. Bonds10

About [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium

[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium (PubChem CID 78225533) has the molecular formula C9H25NO6P2+2 and a molecular weight of 305.25 g/mol. Its IUPAC name is [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
PubChem CID78225533
Molecular FormulaC9H25NO6P2+2
Molecular Weight305.25 g/mol
Exact Mass305.11
IUPAC Name[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
SMILESCCCCCCCNCC([P+](O)(O)O)[P+](O)(O)O
InChIInChI=1S/C9H25NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-16H,2-8H2,1H3/q+2
InChIKeySVIBHLYRIRXLIF-UHFFFAOYSA-N
XLogP0.35
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.25
LogP ≤ 50.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
2-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
1-(octadecylamino)butan-2-ol
CID 174541083
1-(pentylamino)propan-2-ol
CID 3016247
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014

Frequently Asked Questions

What is the IUPAC name of [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium?
The IUPAC name of [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium (CID 78225533) is [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium.
What is the SMILES notation for [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium?
The canonical SMILES for [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium is CCCCCCCNCC([P+](O)(O)O)[P+](O)(O)O.
What is the InChIKey of [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium?
The InChIKey is SVIBHLYRIRXLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H25NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-16H,2-8H2,1H3/q+2.
What are the key properties of [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium?
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium has a molecular weight of 305.25 g/mol, XLogP of 0.35, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium is sourced from PubChem (CID 78225533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).