trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium

C12H31N3O7P2+2 — CID 91319208

IUPACtrihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium
SMILESCCCNCCCNC(=O)CCCN(C[P+](O)(O)O)C[P+](O)(O)O
InChIInChI=1S/C12H30N3O7P2/c1-2-6-13-7-4-8-14-12(16)5-3-9-15(10-23(17,18)19)11-24(20,21)22/h13,17-22H,2-11H2,1H3/q+1/p+1
InChIKeyRJSNMVJRGLHYNH-UHFFFAOYSA-O
MW391.34 g/mol
LogP-1.03
Rot. Bonds14

About trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium

trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium (PubChem CID 91319208) has the molecular formula C12H31N3O7P2+2 and a molecular weight of 391.34 g/mol. Its IUPAC name is trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium
PubChem CID91319208
Molecular FormulaC12H31N3O7P2+2
Molecular Weight391.34 g/mol
Exact Mass391.16
IUPAC Nametrihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium
SMILESCCCNCCCNC(=O)CCCN(C[P+](O)(O)O)C[P+](O)(O)O
InChIInChI=1S/C12H30N3O7P2/c1-2-6-13-7-4-8-14-12(16)5-3-9-15(10-23(17,18)19)11-24(20,21)22/h13,17-22H,2-11H2,1H3/q+1/p+1
InChIKeyRJSNMVJRGLHYNH-UHFFFAOYSA-O
XLogP-1.03
TPSA165.75 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 5-1.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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

disodium;[[2-oxo-2-[3-[3-(propylamino)propylamino]propylamino]ethyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 123277985
N-[3-(ethylamino)propyl]pentanamide;molecular hydrogen
CID 171627803
N-(5-oxooctyl)-7-(propylamino)heptanamide
CID 59091179
3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570
3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propylamino]butyl]amino]-N-dodecylpropanamide;3-[3-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]-N-dodecylpropanamide
CID 160695132
N-[3-[3-[bis[3-(tetradecanoylamino)propyl]amino]propyl-[3-(tetradecanoylamino)propyl]amino]propyl]tetradecanamide
CID 88929141
3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
CID 58040536
N-[3-(butanoylamino)propyl]butanamide;molecular hydrogen
CID 142492676
N-[3-(2-hydroxyethylamino)propyl]docosanamide
CID 87068513
3-(4-methylpentylamino)-N-propylpropanamide
CID 83156372
N-[3-[ethyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 102116497
N-[3-[3-[4-[3-(5-oxotridecylamino)propylamino]butylamino]propylamino]propyl]nonanamide
CID 24992297

Frequently Asked Questions

What is the IUPAC name of trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium?
The IUPAC name of trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium (CID 91319208) is trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium.
What is the SMILES notation for trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium?
The canonical SMILES for trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium is CCCNCCCNC(=O)CCCN(C[P+](O)(O)O)C[P+](O)(O)O.
What is the InChIKey of trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium?
The InChIKey is RJSNMVJRGLHYNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H30N3O7P2/c1-2-6-13-7-4-8-14-12(16)5-3-9-15(10-23(17,18)19)11-24(20,21)22/h13,17-22H,2-11H2,1H3/q+1/p+1.
What are the key properties of trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium?
trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium has a molecular weight of 391.34 g/mol, XLogP of -1.03, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[[[4-oxo-4-[3-(propylamino)propylamino]butyl]-(trihydroxyphosphaniumylmethyl)amino]methyl]phosphanium is sourced from PubChem (CID 91319208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).