2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

C21H42N3O5+ — CID 170613768

IUPAC2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
SMILESCC(C)(CCNC(=O)CCOCCOCC[N+](C)(C)C)CC(=O)N1CCC(O)C1
InChIInChI=1S/C21H41N3O5/c1-21(2,16-20(27)23-10-6-18(25)17-23)8-9-22-19(26)7-12-28-14-15-29-13-11-24(3,4)5/h18,25H,6-17H2,1-5H3/p+1
InChIKeyLSNPBDAEUQSBHY-UHFFFAOYSA-O
MW416.58 g/mol
LogP0.63
Rot. Bonds14

About 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 170613768) has the molecular formula C21H42N3O5+ and a molecular weight of 416.58 g/mol. Its IUPAC name is 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
PubChem CID170613768
Molecular FormulaC21H42N3O5+
Molecular Weight416.58 g/mol
Exact Mass416.31
IUPAC Name2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
SMILESCC(C)(CCNC(=O)CCOCCOCC[N+](C)(C)C)CC(=O)N1CCC(O)C1
InChIInChI=1S/C21H41N3O5/c1-21(2,16-20(27)23-10-6-18(25)17-23)8-9-22-19(26)7-12-28-14-15-29-13-11-24(3,4)5/h18,25H,6-17H2,1-5H3/p+1
InChIKeyLSNPBDAEUQSBHY-UHFFFAOYSA-O
XLogP0.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
3-ethoxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291781
2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
CID 168911379
4-[[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 166590747
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 64679140
3-(tert-butylamino)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 94896146
5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 107214953
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
1-[(3S)-3-hydroxypiperidin-1-yl]-3-propoxypropan-1-one
CID 107224835
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 107217441

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium (CID 170613768) is 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium is CC(C)(CCNC(=O)CCOCCOCC[N+](C)(C)C)CC(=O)N1CCC(O)C1.
What is the InChIKey of 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The InChIKey is LSNPBDAEUQSBHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H41N3O5/c1-21(2,16-20(27)23-10-6-18(25)17-23)8-9-22-19(26)7-12-28-14-15-29-13-11-24(3,4)5/h18,25H,6-17H2,1-5H3/p+1.
What are the key properties of 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 416.58 g/mol, XLogP of 0.63, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 170613768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).