N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid

C26H57N3O2 — CID 172710538

IUPACN'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCCNCCCN
InChIInChI=1S/C18H36O2.C8H21N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-11(2)8-4-7-10-6-3-5-9/h2-17H2,1H3,(H,19,20);10H,3-9H2,1-2H3
InChIKeyFENCZEVQVGWZJE-UHFFFAOYSA-N
MW443.76 g/mol
LogP6.21
Rot. Bonds23

About N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid

N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid (PubChem CID 172710538) has the molecular formula C26H57N3O2 and a molecular weight of 443.76 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid
PubChem CID172710538
Molecular FormulaC26H57N3O2
Molecular Weight443.76 g/mol
Exact Mass443.45
IUPAC NameN'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCCNCCCN
InChIInChI=1S/C18H36O2.C8H21N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-11(2)8-4-7-10-6-3-5-9/h2-17H2,1H3,(H,19,20);10H,3-9H2,1-2H3
InChIKeyFENCZEVQVGWZJE-UHFFFAOYSA-N
XLogP6.21
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.76
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493
N',N'-dimethylpropane-1,3-diamine;octanoic acid
CID 172808646
3-(4-aminobutylamino)propan-1-ol;nonanoic acid
CID 173173986
docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine
CID 172819174
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
12-(pentylamino)dodecanoic acid
CID 57245176
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749

Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid?
The IUPAC name of N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid (CID 172710538) is N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid?
The canonical SMILES for N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCCNCCCN.
What is the InChIKey of N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid?
The InChIKey is FENCZEVQVGWZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C8H21N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-11(2)8-4-7-10-6-3-5-9/h2-17H2,1H3,(H,19,20);10H,3-9H2,1-2H3.
What are the key properties of N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid?
N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid has a molecular weight of 443.76 g/mol, XLogP of 6.21, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid is sourced from PubChem (CID 172710538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).