N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid

C35H74N2O2 — CID 157321118

IUPACN-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCNCCCN(CC)CC
InChIInChI=1S/C18H36O2.C17H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-8-9-10-11-12-13-15-18-16-14-17-19(5-2)6-3/h2-17H2,1H3,(H,19,20);18H,4-17H2,1-3H3
InChIKeyBEEFTHISVOKAQQ-UHFFFAOYSA-N
MW554.99 g/mol
LogP10.78
Rot. Bonds31

About N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid

N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid (PubChem CID 157321118) has the molecular formula C35H74N2O2 and a molecular weight of 554.99 g/mol. Its IUPAC name is N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid.

Molecular Properties

Compound NameN-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid
PubChem CID157321118
Molecular FormulaC35H74N2O2
Molecular Weight554.99 g/mol
Exact Mass554.58
IUPAC NameN-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCNCCCN(CC)CC
InChIInChI=1S/C18H36O2.C17H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-8-9-10-11-12-13-15-18-16-14-17-19(5-2)6-3/h2-17H2,1H3,(H,19,20);18H,4-17H2,1-3H3
InChIKeyBEEFTHISVOKAQQ-UHFFFAOYSA-N
XLogP10.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
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CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
13-(hexylamino)tridecanoic acid
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5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
N-butylbutan-1-amine;octanoic acid
CID 53326963
N-butylbutan-1-amine;decanedioic acid
CID 159923840
N,N-diethylethanamine;docosanoic acid
CID 53470672
N-decyl-N',N'-diethyloctane-1,8-diamine
CID 54513384

Frequently Asked Questions

What is the IUPAC name of N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid?
The IUPAC name of N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid (CID 157321118) is N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid.
What is the SMILES notation for N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid?
The canonical SMILES for N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCNCCCN(CC)CC.
What is the InChIKey of N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid?
The InChIKey is BEEFTHISVOKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C17H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-8-9-10-11-12-13-15-18-16-14-17-19(5-2)6-3/h2-17H2,1H3,(H,19,20);18H,4-17H2,1-3H3.
What are the key properties of N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid?
N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid has a molecular weight of 554.99 g/mol, XLogP of 10.78, 31 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid is sourced from PubChem (CID 157321118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).