docos-21-en-1-amine;hydrochloride

C22H46ClN — CID 153323410

IUPACdocos-21-en-1-amine;hydrochloride
SMILESC=CCCCCCCCCCCCCCCCCCCCCN.Cl
InChIInChI=1S/C22H45N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;/h2H,1,3-23H2;1H
InChIKeyXXOFFXPTYITMPI-UHFFFAOYSA-N
MW360.07 g/mol
LogP7.96
Rot. Bonds20

About docos-21-en-1-amine;hydrochloride

docos-21-en-1-amine;hydrochloride (PubChem CID 153323410) has the molecular formula C22H46ClN and a molecular weight of 360.07 g/mol. Its IUPAC name is docos-21-en-1-amine;hydrochloride.

Molecular Properties

Compound Namedocos-21-en-1-amine;hydrochloride
PubChem CID153323410
Molecular FormulaC22H46ClN
Molecular Weight360.07 g/mol
Exact Mass359.33
IUPAC Namedocos-21-en-1-amine;hydrochloride
SMILESC=CCCCCCCCCCCCCCCCCCCCCN.Cl
InChIInChI=1S/C22H45N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;/h2H,1,3-23H2;1H
InChIKeyXXOFFXPTYITMPI-UHFFFAOYSA-N
XLogP7.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.07
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

heptadec-16-en-1-amine
CID 15590771
(10Z)-docosa-10,21-dien-1-amine
CID 153323384
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
(5E)-deca-5,9-dien-1-amine
CID 144887868
(3E)-undeca-3,10-dien-1-amine
CID 107010613
12-aminododec-1-en-6-one
CID 116551538
N'-hept-6-enylethane-1,2-diamine
CID 107006766
N'-pent-4-enylbutane-1,4-diamine
CID 89325974
icosa-1,9,19-triene
CID 57001912
heptahexaconta-1,23,66-triene
CID 57275880
tetradec-7-ene-1,14-diamine
CID 91430908

Frequently Asked Questions

What is the IUPAC name of docos-21-en-1-amine;hydrochloride?
The IUPAC name of docos-21-en-1-amine;hydrochloride (CID 153323410) is docos-21-en-1-amine;hydrochloride.
What is the SMILES notation for docos-21-en-1-amine;hydrochloride?
The canonical SMILES for docos-21-en-1-amine;hydrochloride is C=CCCCCCCCCCCCCCCCCCCCCN.Cl.
What is the InChIKey of docos-21-en-1-amine;hydrochloride?
The InChIKey is XXOFFXPTYITMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23;/h2H,1,3-23H2;1H.
What are the key properties of docos-21-en-1-amine;hydrochloride?
docos-21-en-1-amine;hydrochloride has a molecular weight of 360.07 g/mol, XLogP of 7.96, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docos-21-en-1-amine;hydrochloride is sourced from PubChem (CID 153323410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).