propan-2-yl octadecanimidate;hydrochloride

C21H44ClNO — CID 86164447

IUPACpropan-2-yl octadecanimidate;hydrochloride
SMILESCl.[H]/N=C(\CCCCCCCCCCCCCCCCC)OC(C)C
InChIInChI=1S/C21H43NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3;/h20,22H,4-19H2,1-3H3;1H/b22-21+;
InChIKeyILFLKTOYCDPYOT-QUABFQRHSA-N
MW362.04 g/mol
LogP8.07
Rot. Bonds17

About propan-2-yl octadecanimidate;hydrochloride

propan-2-yl octadecanimidate;hydrochloride (PubChem CID 86164447) has the molecular formula C21H44ClNO and a molecular weight of 362.04 g/mol. Its IUPAC name is propan-2-yl octadecanimidate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl octadecanimidate;hydrochloride
PubChem CID86164447
Molecular FormulaC21H44ClNO
Molecular Weight362.04 g/mol
Exact Mass361.31
IUPAC Namepropan-2-yl octadecanimidate;hydrochloride
SMILESCl.[H]/N=C(\CCCCCCCCCCCCCCCCC)OC(C)C
InChIInChI=1S/C21H43NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3;/h20,22H,4-19H2,1-3H3;1H/b22-21+;
InChIKeyILFLKTOYCDPYOT-QUABFQRHSA-N
XLogP8.07
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.04
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

heptyl octanimidate
CID 18721401
dodecan-2-yl propanimidate
CID 172567019
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride
CID 11333560
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
propan-2-yl 3-oxononanoate
CID 57126461
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
hexyl propanimidate
CID 148667462
octan-4-yl hexadecanoate;propan-2-yl hexadecanoate
CID 159562014
magnesium;dipropan-2-yl carbonate;hydride;tetradecanoic acid
CID 174552156

Frequently Asked Questions

What is the IUPAC name of propan-2-yl octadecanimidate;hydrochloride?
The IUPAC name of propan-2-yl octadecanimidate;hydrochloride (CID 86164447) is propan-2-yl octadecanimidate;hydrochloride.
What is the SMILES notation for propan-2-yl octadecanimidate;hydrochloride?
The canonical SMILES for propan-2-yl octadecanimidate;hydrochloride is Cl.[H]/N=C(\CCCCCCCCCCCCCCCCC)OC(C)C.
What is the InChIKey of propan-2-yl octadecanimidate;hydrochloride?
The InChIKey is ILFLKTOYCDPYOT-QUABFQRHSA-N. The full InChI is InChI=1S/C21H43NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3;/h20,22H,4-19H2,1-3H3;1H/b22-21+;.
What are the key properties of propan-2-yl octadecanimidate;hydrochloride?
propan-2-yl octadecanimidate;hydrochloride has a molecular weight of 362.04 g/mol, XLogP of 8.07, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl octadecanimidate;hydrochloride is sourced from PubChem (CID 86164447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).