1-chlorohexadecane;isoquinoline

C25H40ClN — CID 67317092

IUPAC1-chlorohexadecane;isoquinoline
SMILESCCCCCCCCCCCCCCCCCl.c1ccc2cnccc2c1
InChIInChI=1S/C16H33Cl.C9H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-4-9-7-10-6-5-8(9)3-1/h2-16H2,1H3;1-7H
InChIKeyTXQCOURWGFEXOL-UHFFFAOYSA-N
MW390.06 g/mol
LogP8.94
Rot. Bonds14

About 1-chlorohexadecane;isoquinoline

1-chlorohexadecane;isoquinoline (PubChem CID 67317092) has the molecular formula C25H40ClN and a molecular weight of 390.06 g/mol. Its IUPAC name is 1-chlorohexadecane;isoquinoline.

Molecular Properties

Compound Name1-chlorohexadecane;isoquinoline
PubChem CID67317092
Molecular FormulaC25H40ClN
Molecular Weight390.06 g/mol
Exact Mass389.28
IUPAC Name1-chlorohexadecane;isoquinoline
SMILESCCCCCCCCCCCCCCCCCl.c1ccc2cnccc2c1
InChIInChI=1S/C16H33Cl.C9H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-4-9-7-10-6-5-8(9)3-1/h2-16H2,1H3;1-7H
InChIKeyTXQCOURWGFEXOL-UHFFFAOYSA-N
XLogP8.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.06
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;isoquinoline;hydroiodide
CID 153349858
dichloroiron;isoquinoline
CID 157065360
1-chlorotetradecane;4-ethylpyridine
CID 70356859
1-chlorooctane;pyridine
CID 19599073
hydroxylamine;isoquinoline
CID 158472415
anisole;1-chloropentane
CID 174500344
1-chlorotetradecane;2-ethylpyridine
CID 160860410
isoquinoline;propane-1-sulfonic acid
CID 23498188
1-chloropentane;1H-indole
CID 174343786
7-pentoxyisoquinoline
CID 151702579
ethyl 2-methylpropanoate;isoquinoline
CID 158006464
benzo[k]phenanthridine;isoquinoline
CID 67914193

Frequently Asked Questions

What is the IUPAC name of 1-chlorohexadecane;isoquinoline?
The IUPAC name of 1-chlorohexadecane;isoquinoline (CID 67317092) is 1-chlorohexadecane;isoquinoline.
What is the SMILES notation for 1-chlorohexadecane;isoquinoline?
The canonical SMILES for 1-chlorohexadecane;isoquinoline is CCCCCCCCCCCCCCCCCl.c1ccc2cnccc2c1.
What is the InChIKey of 1-chlorohexadecane;isoquinoline?
The InChIKey is TXQCOURWGFEXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33Cl.C9H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-4-9-7-10-6-5-8(9)3-1/h2-16H2,1H3;1-7H.
What are the key properties of 1-chlorohexadecane;isoquinoline?
1-chlorohexadecane;isoquinoline has a molecular weight of 390.06 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexadecane;isoquinoline is sourced from PubChem (CID 67317092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).