N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide

C37H72N4O7+2 — CID 168834926

IUPACN,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide
SMILESCCCCC(CC)COCC(O)C[N+]1(NC(=O)CC(=O)CC(=O)N[N+]2(CC(O)COCC(CC)CCCC)CCCCC2)CCCCC1
InChIInChI=1S/C37H70N4O7/c1-5-9-17-31(7-3)27-47-29-34(43)25-40(19-13-11-14-20-40)38-36(45)23-33(42)24-37(46)39-41(21-15-12-16-22-41)26-35(44)30-48-28-32(8-4)18-10-6-2/h31-32,34-35,43-44H,5-30H2,1-4H3/p+2
InChIKeyWTYZBGIWNGDDCF-UHFFFAOYSA-P
MW685.00 g/mol
LogP4.59
Rot. Bonds26

About N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide

N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide (PubChem CID 168834926) has the molecular formula C37H72N4O7+2 and a molecular weight of 685.00 g/mol. Its IUPAC name is N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide
PubChem CID168834926
Molecular FormulaC37H72N4O7+2
Molecular Weight685.00 g/mol
Exact Mass684.54
IUPAC NameN,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide
SMILESCCCCC(CC)COCC(O)C[N+]1(NC(=O)CC(=O)CC(=O)N[N+]2(CC(O)COCC(CC)CCCC)CCCCC2)CCCCC1
InChIInChI=1S/C37H70N4O7/c1-5-9-17-31(7-3)27-47-29-34(43)25-40(19-13-11-14-20-40)38-36(45)23-33(42)24-37(46)39-41(21-15-12-16-22-41)26-35(44)30-48-28-32(8-4)18-10-6-2/h31-32,34-35,43-44H,5-30H2,1-4H3/p+2
InChIKeyWTYZBGIWNGDDCF-UHFFFAOYSA-P
XLogP4.59
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.00
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide
CID 168834956
(1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate
CID 168834965
CID 88753128
CID 88753128
methyl 2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]acetate
CID 60902673
1-(2-ethylhexoxy)-3-[(1-methylcyclopentyl)amino]propan-2-ol
CID 61365174
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]propanamide
CID 54938909
1-(2-cyclopropylpropylamino)-3-(2-ethylhexoxy)propan-2-ol
CID 115591833
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840
1-(2-ethylhexoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102698045
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464333

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide?
The IUPAC name of N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide (CID 168834926) is N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide.
What is the SMILES notation for N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide?
The canonical SMILES for N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide is CCCCC(CC)COCC(O)C[N+]1(NC(=O)CC(=O)CC(=O)N[N+]2(CC(O)COCC(CC)CCCC)CCCCC2)CCCCC1.
What is the InChIKey of N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide?
The InChIKey is WTYZBGIWNGDDCF-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H70N4O7/c1-5-9-17-31(7-3)27-47-29-34(43)25-40(19-13-11-14-20-40)38-36(45)23-33(42)24-37(46)39-41(21-15-12-16-22-41)26-35(44)30-48-28-32(8-4)18-10-6-2/h31-32,34-35,43-44H,5-30H2,1-4H3/p+2.
What are the key properties of N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide?
N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide has a molecular weight of 685.00 g/mol, XLogP of 4.59, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide is sourced from PubChem (CID 168834926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).