2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

C17H36N3O4+ — CID 168911379

IUPAC2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
SMILESCC(C)C(=O)[C@@H](N)CCNC(=O)CCOCCOCC[N+](C)(C)C
InChIInChI=1S/C17H35N3O4/c1-14(2)17(22)15(18)6-8-19-16(21)7-10-23-12-13-24-11-9-20(3,4)5/h14-15H,6-13,18H2,1-5H3/p+1/t15-/m0/s1
InChIKeyIMZORNBXUHMWSI-HNNXBMFYSA-O
MW346.49 g/mol
LogP0.17
Rot. Bonds14

About 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 168911379) has the molecular formula C17H36N3O4+ and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
PubChem CID168911379
Molecular FormulaC17H36N3O4+
Molecular Weight346.49 g/mol
Exact Mass346.27
IUPAC Name2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
SMILESCC(C)C(=O)[C@@H](N)CCNC(=O)CCOCCOCC[N+](C)(C)C
InChIInChI=1S/C17H35N3O4/c1-14(2)17(22)15(18)6-8-19-16(21)7-10-23-12-13-24-11-9-20(3,4)5/h14-15H,6-13,18H2,1-5H3/p+1/t15-/m0/s1
InChIKeyIMZORNBXUHMWSI-HNNXBMFYSA-O
XLogP0.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 50.17
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

N-(3-aminobutyl)-3-(2-methoxyethoxy)propanamide;hydrochloride
CID 119498989
N-(3-methylbutyl)-3-(2-propoxyethoxy)propanamide
CID 167117369
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 176584355
N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
CID 177135798
6-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxoheptanamide
CID 176717444
N-(3-methylbutyl)-3-[2-[3-[2-(sulfanylamino)ethoxy]propanoylamino]ethoxy]propanamide
CID 170123968
(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 86675712
2-[2-[3-[[5-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
CID 170613768
(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide
CID 168852497
4-amino-N-(3-propoxypropyl)pentanamide
CID 82942655
tris(2-[[(4S)-4-amino-4-carboxybutanoyl]amino]ethyl-trimethylazanium);phosphate
CID 22804811
2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium
CID 168721477

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium (CID 168911379) is 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium is CC(C)C(=O)[C@@H](N)CCNC(=O)CCOCCOCC[N+](C)(C)C.
What is the InChIKey of 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
The InChIKey is IMZORNBXUHMWSI-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H35N3O4/c1-14(2)17(22)15(18)6-8-19-16(21)7-10-23-12-13-24-11-9-20(3,4)5/h14-15H,6-13,18H2,1-5H3/p+1/t15-/m0/s1.
What are the key properties of 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?
2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 346.49 g/mol, XLogP of 0.17, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[(3S)-3-amino-5-methyl-4-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 168911379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).