nonacos-1-yn-1-amine

C29H57N — CID 87460999

IUPACnonacos-1-yn-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC#CN
InChIInChI=1S/C29H57N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h2-27,30H2,1H3
InChIKeyFMTHGHRZPIHENH-UHFFFAOYSA-N
MW419.78 g/mol
LogP10.07
Rot. Bonds25

About nonacos-1-yn-1-amine

nonacos-1-yn-1-amine (PubChem CID 87460999) has the molecular formula C29H57N and a molecular weight of 419.78 g/mol. Its IUPAC name is nonacos-1-yn-1-amine.

Molecular Properties

Compound Namenonacos-1-yn-1-amine
PubChem CID87460999
Molecular FormulaC29H57N
Molecular Weight419.78 g/mol
Exact Mass419.45
IUPAC Namenonacos-1-yn-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC#CN
InChIInChI=1S/C29H57N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h2-27,30H2,1H3
InChIKeyFMTHGHRZPIHENH-UHFFFAOYSA-N
XLogP10.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.78
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tricos-1-yn-1-amine
CID 87460820
triacont-1-yn-1-amine
CID 87461084
hept-1-yn-1-amine;hydrochloride
CID 176913212
hex-1-yn-1-amine
CID 15451863
henicos-8-yne
CID 22224321
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
dodec-4-yn-1-amine
CID 15707491
octadec-5-yn-1-amine
CID 87547791
tridec-6-yn-1-amine
CID 15707496
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851

Frequently Asked Questions

What is the IUPAC name of nonacos-1-yn-1-amine?
The IUPAC name of nonacos-1-yn-1-amine (CID 87460999) is nonacos-1-yn-1-amine.
What is the SMILES notation for nonacos-1-yn-1-amine?
The canonical SMILES for nonacos-1-yn-1-amine is CCCCCCCCCCCCCCCCCCCCCCCCCCCC#CN.
What is the InChIKey of nonacos-1-yn-1-amine?
The InChIKey is FMTHGHRZPIHENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h2-27,30H2,1H3.
What are the key properties of nonacos-1-yn-1-amine?
nonacos-1-yn-1-amine has a molecular weight of 419.78 g/mol, XLogP of 10.07, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for nonacos-1-yn-1-amine is sourced from PubChem (CID 87460999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).