3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium

C16H30N5O4+ — CID 91459227

IUPAC3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium
SMILESCN(C)C(C(=O)NCCC[N+](C)(C)C)C(=O)Nc1cc(O)n(C)c1O
InChIInChI=1S/C16H29N5O4/c1-19(2)13(14(23)17-8-7-9-21(4,5)6)15(24)18-11-10-12(22)20(3)16(11)25/h10,13H,7-9H2,1-6H3,(H3-,17,18,22,23,24,25)/p+1
InChIKeyLZHWCVPKCBONLU-UHFFFAOYSA-O
MW356.45 g/mol
LogP-0.48
Rot. Bonds8

About 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium

3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium (PubChem CID 91459227) has the molecular formula C16H30N5O4+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium
PubChem CID91459227
Molecular FormulaC16H30N5O4+
Molecular Weight356.45 g/mol
Exact Mass356.23
IUPAC Name3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium
SMILESCN(C)C(C(=O)NCCC[N+](C)(C)C)C(=O)Nc1cc(O)n(C)c1O
InChIInChI=1S/C16H29N5O4/c1-19(2)13(14(23)17-8-7-9-21(4,5)6)15(24)18-11-10-12(22)20(3)16(11)25/h10,13H,7-9H2,1-6H3,(H3-,17,18,22,23,24,25)/p+1
InChIKeyLZHWCVPKCBONLU-UHFFFAOYSA-O
XLogP-0.48
TPSA106.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,2,2-trifluoroacetamide
CID 91065552
2-[[(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 53755858
1-Nonyl-3-(nonylamino)pyrrole-2,5-diol
CID 53881041
1-Decyl-3-(decylamino)pyrrole-2,5-diol
CID 53995147
3-(Heptylamino)-1-nonylpyrrole-2,5-diol
CID 54020850
3-[2-(Diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54114677
1-(2,5-dihydroxy-1H-pyrrol-3-yl)pyrrolidin-2-one
CID 54206817
(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54460483
3-[2-(Dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54494591
N-(1,2,5-trihydroxypyrrol-3-yl)acetamide
CID 54523654
1-Nonyl-3-(octylamino)pyrrole-2,5-diol
CID 54564904
N-(2,5-dihydroxy-1H-pyrrol-3-yl)-N-dodecylacetamide
CID 57288120

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium (CID 91459227) is 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium is CN(C)C(C(=O)NCCC[N+](C)(C)C)C(=O)Nc1cc(O)n(C)c1O.
What is the InChIKey of 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium?
The InChIKey is LZHWCVPKCBONLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29N5O4/c1-19(2)13(14(23)17-8-7-9-21(4,5)6)15(24)18-11-10-12(22)20(3)16(11)25/h10,13H,7-9H2,1-6H3,(H3-,17,18,22,23,24,25)/p+1.
What are the key properties of 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium?
3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium has a molecular weight of 356.45 g/mol, XLogP of -0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-2-(dimethylamino)-3-oxopropanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 91459227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).