[1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium

C24H50N6O6P+ — CID 77486786

IUPAC[1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
SMILESNCCCNCCCCNCCCNCCC(=O)NCCCCCC(=O)N1CC(O[P+](=O)O)CC1CO
InChIInChI=1S/C24H49N6O6P/c25-10-6-13-26-11-4-5-12-27-14-7-15-28-17-9-23(32)29-16-3-1-2-8-24(33)30-19-22(36-37(34)35)18-21(30)20-31/h21-22,26-28,31H,1-20,25H2,(H-,29,32,34,35)/p+1
InChIKeyYVHLPBIECKVMAK-UHFFFAOYSA-O
MW549.67 g/mol
LogP-0.03
Rot. Bonds24

About [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium

[1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 77486786) has the molecular formula C24H50N6O6P+ and a molecular weight of 549.67 g/mol. Its IUPAC name is [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID77486786
Molecular FormulaC24H50N6O6P+
Molecular Weight549.67 g/mol
Exact Mass549.35
IUPAC Name[1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
SMILESNCCCNCCCCNCCCNCCC(=O)NCCCCCC(=O)N1CC(O[P+](=O)O)CC1CO
InChIInChI=1S/C24H49N6O6P/c25-10-6-13-26-11-4-5-12-27-14-7-15-28-17-9-23(32)29-16-3-1-2-8-24(33)30-19-22(36-37(34)35)18-21(30)20-31/h21-22,26-28,31H,1-20,25H2,(H-,29,32,34,35)/p+1
InChIKeyYVHLPBIECKVMAK-UHFFFAOYSA-O
XLogP-0.03
TPSA178.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 5-0.03
H-Bond Donors ≤ 57
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

[(3R,5S)-1-[6-(hex-5-ynoylamino)hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium
CID 170122709
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
CID 121419437
N-[6-[(4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hex-5-ynamide
CID 170122689
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
[(3R,5S)-1-(6-aminohexanoyl)-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinate
CID 167351538
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(butanoylamino)pentanamide
CID 59104625
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
N-(5-aminopentyl)-2-(1-tridecanoylpyrrolidin-2-yl)acetamide
CID 139965363
N-(5-aminopentyl)-2-[(2R)-1-tridecanoylpyrrolidin-2-yl]acetamide
CID 139965431
N-[2-[2-[2-[(2S,4R)-2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]hexadecanamide
CID 89476282

Frequently Asked Questions

What is the IUPAC name of [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium (CID 77486786) is [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium is NCCCNCCCCNCCCNCCC(=O)NCCCCCC(=O)N1CC(O[P+](=O)O)CC1CO.
What is the InChIKey of [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is YVHLPBIECKVMAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H49N6O6P/c25-10-6-13-26-11-4-5-12-27-14-7-15-28-17-9-23(32)29-16-3-1-2-8-24(33)30-19-22(36-37(34)35)18-21(30)20-31/h21-22,26-28,31H,1-20,25H2,(H-,29,32,34,35)/p+1.
What are the key properties of [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium?
[1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 549.67 g/mol, XLogP of -0.03, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propanoylamino]hexanoyl]-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 77486786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).