[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium

C51H108N6O10P+3 — CID 102402132

IUPAC[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
SMILESCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CO[P+]([O-])(OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCC)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCC
InChIInChI=1S/C51H105N6O10P/c1-10-13-16-19-22-25-31-49(61)52-34-28-37-55(4,5)40-46(58)43-65-68(64,66-44-47(59)41-56(6,7)38-29-35-53-50(62)32-26-23-20-17-14-11-2)67-45-48(60)42-57(8,9)39-30-36-54-51(63)33-27-24-21-18-15-12-3/h46-48,58-60H,10-45H2,1-9H3/p+3
InChIKeyKUGMDGYOAUYIGB-UHFFFAOYSA-Q
MW996.43 g/mol
LogP6.16
Rot. Bonds48

About [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium

[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium (PubChem CID 102402132) has the molecular formula C51H108N6O10P+3 and a molecular weight of 996.43 g/mol. Its IUPAC name is [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium.

Molecular Properties

Compound Name[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
PubChem CID102402132
Molecular FormulaC51H108N6O10P+3
Molecular Weight996.43 g/mol
Exact Mass995.78
IUPAC Name[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
SMILESCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CO[P+]([O-])(OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCC)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCC
InChIInChI=1S/C51H105N6O10P/c1-10-13-16-19-22-25-31-49(61)52-34-28-37-55(4,5)40-46(58)43-65-68(64,66-44-47(59)41-56(6,7)38-29-35-53-50(62)32-26-23-20-17-14-11-2)67-45-48(60)42-57(8,9)39-30-36-54-51(63)33-27-24-21-18-15-12-3/h46-48,58-60H,10-45H2,1-9H3/p+3
InChIKeyKUGMDGYOAUYIGB-UHFFFAOYSA-Q
XLogP6.16
TPSA198.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.43
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium with MolForge

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Related Compounds

3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221
(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
CID 3023154
sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride
CID 25119650
sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride
CID 25119652
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
CID 87400028
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963

Frequently Asked Questions

What is the IUPAC name of [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium?
The IUPAC name of [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium (CID 102402132) is [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium.
What is the SMILES notation for [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium?
The canonical SMILES for [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium is CCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CO[P+]([O-])(OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCC)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCC.
What is the InChIKey of [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium?
The InChIKey is KUGMDGYOAUYIGB-UHFFFAOYSA-Q. The full InChI is InChI=1S/C51H105N6O10P/c1-10-13-16-19-22-25-31-49(61)52-34-28-37-55(4,5)40-46(58)43-65-68(64,66-44-47(59)41-56(6,7)38-29-35-53-50(62)32-26-23-20-17-14-11-2)67-45-48(60)42-57(8,9)39-30-36-54-51(63)33-27-24-21-18-15-12-3/h46-48,58-60H,10-45H2,1-9H3/p+3.
What are the key properties of [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium?
[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium has a molecular weight of 996.43 g/mol, XLogP of 6.16, 48 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium is sourced from PubChem (CID 102402132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).