decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine

C113H244N6O3 — CID 173402399

IUPACdecan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine
SMILESCCCCCCCCC=CCCCCCCCC(N)=O.CCCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCN.CCCCCCCCN
InChIInChI=1S/C20H42O.C18H35NO.C16H35N.C16H34O.C13H29N.C12H27N.C10H23N.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8-9/h21H,2-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H2,19,20);2-17H2,1H3;17H,2-16H2,1H3;2-14H2,1H3;2-13H2,1H3;2-11H2,1H3;2-9H2,1H3
InChIKeyXSCZUHQLPQXAFO-UHFFFAOYSA-N
MW1735.23 g/mol
LogP36.93
Rot. Bonds96

About decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine

decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine (PubChem CID 173402399) has the molecular formula C113H244N6O3 and a molecular weight of 1735.23 g/mol. Its IUPAC name is decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine.

Molecular Properties

Compound Namedecan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine
PubChem CID173402399
Molecular FormulaC113H244N6O3
Molecular Weight1735.23 g/mol
Exact Mass1733.91
IUPAC Namedecan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine
SMILESCCCCCCCCC=CCCCCCCCC(N)=O.CCCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCN.CCCCCCCCN
InChIInChI=1S/C20H42O.C18H35NO.C16H35N.C16H34O.C13H29N.C12H27N.C10H23N.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8-9/h21H,2-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H2,19,20);2-17H2,1H3;17H,2-16H2,1H3;2-14H2,1H3;2-13H2,1H3;2-11H2,1H3;2-9H2,1H3
InChIKeyXSCZUHQLPQXAFO-UHFFFAOYSA-N
XLogP36.93
TPSA213.65 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds96
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.23
LogP ≤ 536.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(Z)-octadec-9-enamide;propan-1-ol
CID 174914657
ethanamine;(Z)-octadec-9-enamide
CID 174881781
octadec-9-enamide
CID 75990485
(E)-icos-11-enamide
CID 5365373
(Z)-tetratriacont-9-enamide
CID 86624387
octadec-8-enamide
CID 57212690
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454
(Z)-octadec-9-enamide;platinum
CID 174872668
(Z)-octadec-9-enamide;hydrobromide
CID 146504042
indigane;(Z)-octadec-9-enamide
CID 174921402
mercury;(Z)-octadec-9-enamide;hydrochloride
CID 175499195

Frequently Asked Questions

What is the IUPAC name of decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine?
The IUPAC name of decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine (CID 173402399) is decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine.
What is the SMILES notation for decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine?
The canonical SMILES for decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine is CCCCCCCCC=CCCCCCCCC(N)=O.CCCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCN.CCCCCCCCCCCCN.CCCCCCCCCCN.CCCCCCCCN.
What is the InChIKey of decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine?
The InChIKey is XSCZUHQLPQXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O.C18H35NO.C16H35N.C16H34O.C13H29N.C12H27N.C10H23N.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8-9/h21H,2-20H2,1H3;9-10H,2-8,11-17H2,1H3,(H2,19,20);2-17H2,1H3;17H,2-16H2,1H3;2-14H2,1H3;2-13H2,1H3;2-11H2,1H3;2-9H2,1H3.
What are the key properties of decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine?
decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine has a molecular weight of 1735.23 g/mol, XLogP of 36.93, 96 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;dodecan-1-amine;hexadecan-1-amine;hexadecan-1-ol;icosan-1-ol;octadec-9-enamide;octan-1-amine;tridecan-1-amine is sourced from PubChem (CID 173402399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).