4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride

C22H26ClNO — CID 20519943

IUPAC4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride
SMILESCl.c1ccc2c(c1)C1CC2(CCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C22H25NO.ClH/c1-3-8-20-17(6-1)19-16-22(20,21-9-4-2-7-18(19)21)10-5-11-23-12-14-24-15-13-23;/h1-4,6-9,19H,5,10-16H2;1H
InChIKeyBEPARJFJGUQBEB-UHFFFAOYSA-N
MW355.91 g/mol
LogP4.36
Rot. Bonds4

About 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride

4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride (PubChem CID 20519943) has the molecular formula C22H26ClNO and a molecular weight of 355.91 g/mol. Its IUPAC name is 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride
PubChem CID20519943
Molecular FormulaC22H26ClNO
Molecular Weight355.91 g/mol
Exact Mass355.17
IUPAC Name4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride
SMILESCl.c1ccc2c(c1)C1CC2(CCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C22H25NO.ClH/c1-3-8-20-17(6-1)19-16-22(20,21-9-4-2-7-18(19)21)10-5-11-23-12-14-24-15-13-23;/h1-4,6-9,19H,5,10-16H2;1H
InChIKeyBEPARJFJGUQBEB-UHFFFAOYSA-N
XLogP4.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride?
The IUPAC name of 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride (CID 20519943) is 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride?
The canonical SMILES for 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride is Cl.c1ccc2c(c1)C1CC2(CCCN2CCOCC2)c2ccccc21.
What is the InChIKey of 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride?
The InChIKey is BEPARJFJGUQBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO.ClH/c1-3-8-20-17(6-1)19-16-22(20,21-9-4-2-7-18(19)21)10-5-11-23-12-14-24-15-13-23;/h1-4,6-9,19H,5,10-16H2;1H.
What are the key properties of 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride?
4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride has a molecular weight of 355.91 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propyl]morpholine;hydrochloride is sourced from PubChem (CID 20519943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).