N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid

C34H74N2O7 — CID 175015649

IUPACN'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCNCCN.CCOOOCC
InChIInChI=1S/C24H52N2.C4H10O3.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-24-22-25;1-3-5-7-6-4-2;2*1-2-3(4)5/h26H,2-25H2,1H3;3-4H2,1-2H3;2*2H2,1H3,(H,4,5)
InChIKeyHPXDYJSWKDZBNO-UHFFFAOYSA-N
MW622.97 g/mol
LogP9.22
Rot. Bonds29

About N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid

N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid (PubChem CID 175015649) has the molecular formula C34H74N2O7 and a molecular weight of 622.97 g/mol. Its IUPAC name is N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid.

Molecular Properties

Compound NameN'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid
PubChem CID175015649
Molecular FormulaC34H74N2O7
Molecular Weight622.97 g/mol
Exact Mass622.55
IUPAC NameN'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCNCCN.CCOOOCC
InChIInChI=1S/C24H52N2.C4H10O3.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-24-22-25;1-3-5-7-6-4-2;2*1-2-3(4)5/h26H,2-25H2,1H3;3-4H2,1-2H3;2*2H2,1H3,(H,4,5)
InChIKeyHPXDYJSWKDZBNO-UHFFFAOYSA-N
XLogP9.22
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.97
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
N'-henicosylethane-1,2-diamine
CID 22930907
N'-docosylethane-1,2-diamine
CID 18783196
disodium;N'-pentylethane-1,2-diamine;propanoate
CID 174680589
carbonic acid;N-hexylhexan-1-amine
CID 174995198
N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
CID 88704371
octan-1-amine;propanoic acid
CID 87949597
N-hexylhexan-1-amine;propan-1-amine
CID 87675299
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
N'-(2-aminoethyl)ethane-1,2-diamine;pentanoic acid
CID 160545758

Frequently Asked Questions

What is the IUPAC name of N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid?
The IUPAC name of N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid (CID 175015649) is N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid.
What is the SMILES notation for N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid?
The canonical SMILES for N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid is CCC(=O)O.CCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCNCCN.CCOOOCC.
What is the InChIKey of N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid?
The InChIKey is HPXDYJSWKDZBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N2.C4H10O3.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-24-22-25;1-3-5-7-6-4-2;2*1-2-3(4)5/h26H,2-25H2,1H3;3-4H2,1-2H3;2*2H2,1H3,(H,4,5).
What are the key properties of N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid?
N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid has a molecular weight of 622.97 g/mol, XLogP of 9.22, 29 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-docosylethane-1,2-diamine;ethoxyperoxyethane;propanoic acid is sourced from PubChem (CID 175015649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).