formic acid;9-octylheptadecan-9-amine

C26H55NO2 — CID 173166613

IUPACformic acid;9-octylheptadecan-9-amine
SMILESCCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.O=CO
InChIInChI=1S/C25H53N.CH2O2/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1-3/h4-24,26H2,1-3H3;1H,(H,2,3)
InChIKeyVOPUTGFIQGMAJA-UHFFFAOYSA-N
MW413.73 g/mol
LogP8.64
Rot. Bonds21

About formic acid;9-octylheptadecan-9-amine

formic acid;9-octylheptadecan-9-amine (PubChem CID 173166613) has the molecular formula C26H55NO2 and a molecular weight of 413.73 g/mol. Its IUPAC name is formic acid;9-octylheptadecan-9-amine.

Molecular Properties

Compound Nameformic acid;9-octylheptadecan-9-amine
PubChem CID173166613
Molecular FormulaC26H55NO2
Molecular Weight413.73 g/mol
Exact Mass413.42
IUPAC Nameformic acid;9-octylheptadecan-9-amine
SMILESCCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.O=CO
InChIInChI=1S/C25H53N.CH2O2/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1-3/h4-24,26H2,1-3H3;1H,(H,2,3)
InChIKeyVOPUTGFIQGMAJA-UHFFFAOYSA-N
XLogP8.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-decylhenicosan-11-amine
CID 19847882
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185
5-butylhexadecan-5-amine
CID 22244897
12-undecyltricosan-12-amine;hydrate
CID 173445536
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
12-undecyltetracosan-12-amine;hydrochloride
CID 173403860
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
4-propylundecan-4-amine
CID 166728969
4-propylpentadecan-4-amine
CID 22244918

Frequently Asked Questions

What is the IUPAC name of formic acid;9-octylheptadecan-9-amine?
The IUPAC name of formic acid;9-octylheptadecan-9-amine (CID 173166613) is formic acid;9-octylheptadecan-9-amine.
What is the SMILES notation for formic acid;9-octylheptadecan-9-amine?
The canonical SMILES for formic acid;9-octylheptadecan-9-amine is CCCCCCCCC(N)(CCCCCCCC)CCCCCCCC.O=CO.
What is the InChIKey of formic acid;9-octylheptadecan-9-amine?
The InChIKey is VOPUTGFIQGMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N.CH2O2/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1-3/h4-24,26H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;9-octylheptadecan-9-amine?
formic acid;9-octylheptadecan-9-amine has a molecular weight of 413.73 g/mol, XLogP of 8.64, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;9-octylheptadecan-9-amine is sourced from PubChem (CID 173166613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).