henicos-10-ynenitrile;hydrochloride

C21H38ClN — CID 142049012

IUPAChenicos-10-ynenitrile;hydrochloride
SMILESCCCCCCCCCCC#CCCCCCCCCC#N.Cl
InChIInChI=1S/C21H37N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22;/h2-10,13-20H2,1H3;1H
InChIKeyFWBYOUOLHOFZTN-UHFFFAOYSA-N
MW340.00 g/mol
LogP7.59
Rot. Bonds15

About henicos-10-ynenitrile;hydrochloride

henicos-10-ynenitrile;hydrochloride (PubChem CID 142049012) has the molecular formula C21H38ClN and a molecular weight of 340.00 g/mol. Its IUPAC name is henicos-10-ynenitrile;hydrochloride.

Molecular Properties

Compound Namehenicos-10-ynenitrile;hydrochloride
PubChem CID142049012
Molecular FormulaC21H38ClN
Molecular Weight340.00 g/mol
Exact Mass339.27
IUPAC Namehenicos-10-ynenitrile;hydrochloride
SMILESCCCCCCCCCCC#CCCCCCCCCC#N.Cl
InChIInChI=1S/C21H37N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22;/h2-10,13-20H2,1H3;1H
InChIKeyFWBYOUOLHOFZTN-UHFFFAOYSA-N
XLogP7.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.00
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octadecanenitrile
CID 12532
undecanenitrile
CID 16722
henicos-8-yne
CID 22224321
6-hexyltridecanenitrile
CID 129015600
pentacos-4-yne
CID 22223888
nonacos-4-yne
CID 22223961
octadec-6-enenitrile
CID 54098739
21-methylhentriacontanenitrile
CID 527382
16-(dihexadecylamino)hexadecanenitrile
CID 139661963
(16R)-16-hydroxyicos-14-ynenitrile
CID 87985240
hexacos-3-yne
CID 22223851
hexadeca-3,9-diyne
CID 54568863

Frequently Asked Questions

What is the IUPAC name of henicos-10-ynenitrile;hydrochloride?
The IUPAC name of henicos-10-ynenitrile;hydrochloride (CID 142049012) is henicos-10-ynenitrile;hydrochloride.
What is the SMILES notation for henicos-10-ynenitrile;hydrochloride?
The canonical SMILES for henicos-10-ynenitrile;hydrochloride is CCCCCCCCCCC#CCCCCCCCCC#N.Cl.
What is the InChIKey of henicos-10-ynenitrile;hydrochloride?
The InChIKey is FWBYOUOLHOFZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22;/h2-10,13-20H2,1H3;1H.
What are the key properties of henicos-10-ynenitrile;hydrochloride?
henicos-10-ynenitrile;hydrochloride has a molecular weight of 340.00 g/mol, XLogP of 7.59, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-10-ynenitrile;hydrochloride is sourced from PubChem (CID 142049012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).