N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide

C19H39N2O4+ — CID 168834956

IUPACN-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide
SMILESCCCCC(CC)COCC(O)C[N+]1(NC(=O)C(C)O)CCCCC1
InChIInChI=1S/C19H38N2O4/c1-4-6-10-17(5-2)14-25-15-18(23)13-21(11-8-7-9-12-21)20-19(24)16(3)22/h16-18,22-23H,4-15H2,1-3H3/p+1
InChIKeyDBHLQFPKGPSONL-UHFFFAOYSA-O
MW359.53 g/mol
LogP1.99
Rot. Bonds12

About N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide

N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide (PubChem CID 168834956) has the molecular formula C19H39N2O4+ and a molecular weight of 359.53 g/mol. Its IUPAC name is N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide
PubChem CID168834956
Molecular FormulaC19H39N2O4+
Molecular Weight359.53 g/mol
Exact Mass359.29
IUPAC NameN-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide
SMILESCCCCC(CC)COCC(O)C[N+]1(NC(=O)C(C)O)CCCCC1
InChIInChI=1S/C19H38N2O4/c1-4-6-10-17(5-2)14-25-15-18(23)13-21(11-8-7-9-12-21)20-19(24)16(3)22/h16-18,22-23H,4-15H2,1-3H3/p+1
InChIKeyDBHLQFPKGPSONL-UHFFFAOYSA-O
XLogP1.99
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide
CID 168834926
(1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate
CID 168834965
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464333
CID 88753128
CID 88753128
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]propanamide
CID 54938909
1-(2-ethylhexoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463680
methyl 2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]acetate
CID 60902673
1-(2-ethylhexoxy)-3-[(1-methylcyclopentyl)amino]propan-2-ol
CID 61365174
1-(but-3-yn-2-ylamino)-3-(2-ethylhexoxy)propan-2-ol
CID 114416911
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
1-(2-cyclopropylpropylamino)-3-(2-ethylhexoxy)propan-2-ol
CID 115591833
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide?
The IUPAC name of N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide (CID 168834956) is N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide.
What is the SMILES notation for N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide?
The canonical SMILES for N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide is CCCCC(CC)COCC(O)C[N+]1(NC(=O)C(C)O)CCCCC1.
What is the InChIKey of N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide?
The InChIKey is DBHLQFPKGPSONL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H38N2O4/c1-4-6-10-17(5-2)14-25-15-18(23)13-21(11-8-7-9-12-21)20-19(24)16(3)22/h16-18,22-23H,4-15H2,1-3H3/p+1.
What are the key properties of N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide?
N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide has a molecular weight of 359.53 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide is sourced from PubChem (CID 168834956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).