acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium

C12H18ClN3O6P+ — CID 134402316

IUPACacetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium
SMILESCC(=O)O[P+](N)(Cl)OC(=O)NCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17ClN3O6P/c1-9(17)21-23(13,14)22-12(20)15-7-3-2-4-8-16-10(18)5-6-11(16)19/h5-6H,2-4,7-8,14H2,1H3/p+1
InChIKeyAAROVAATRWEMHZ-UHFFFAOYSA-O
MW366.72 g/mol
LogP1.25
Rot. Bonds8

About acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium

acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium (PubChem CID 134402316) has the molecular formula C12H18ClN3O6P+ and a molecular weight of 366.72 g/mol. Its IUPAC name is acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium.

Molecular Properties

Compound Nameacetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium
PubChem CID134402316
Molecular FormulaC12H18ClN3O6P+
Molecular Weight366.72 g/mol
Exact Mass366.06
IUPAC Nameacetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium
SMILESCC(=O)O[P+](N)(Cl)OC(=O)NCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17ClN3O6P/c1-9(17)21-23(13,14)22-12(20)15-7-3-2-4-8-16-10(18)5-6-11(16)19/h5-6H,2-4,7-8,14H2,1H3/p+1
InChIKeyAAROVAATRWEMHZ-UHFFFAOYSA-O
XLogP1.25
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.72
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

amino-dichloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium
CID 139293013
[diamino(chloro)methyl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 145219096
2-[3,5-bis[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 58986528
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
10-(2,5-dioxopyrrol-1-yl)decyl acetate
CID 175460428
2-[3-[2-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate;methane
CID 159484144
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
CID 142928631
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460

Frequently Asked Questions

What is the IUPAC name of acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium?
The IUPAC name of acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium (CID 134402316) is acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium.
What is the SMILES notation for acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium?
The canonical SMILES for acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium is CC(=O)O[P+](N)(Cl)OC(=O)NCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium?
The InChIKey is AAROVAATRWEMHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17ClN3O6P/c1-9(17)21-23(13,14)22-12(20)15-7-3-2-4-8-16-10(18)5-6-11(16)19/h5-6H,2-4,7-8,14H2,1H3/p+1.
What are the key properties of acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium?
acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium has a molecular weight of 366.72 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-amino-chloro-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyloxy]phosphanium is sourced from PubChem (CID 134402316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).