N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride

C22H28ClN — CID 21126838

IUPACN,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride
SMILESCCN(CC)CCC1CC2c3ccccc3C1c1ccccc12.Cl
InChIInChI=1S/C22H27N.ClH/c1-3-23(4-2)14-13-16-15-21-17-9-5-7-11-19(17)22(16)20-12-8-6-10-18(20)21;/h5-12,16,21-22H,3-4,13-15H2,1-2H3;1H
InChIKeyPQYRHUWTOZHJOI-UHFFFAOYSA-N
MW341.93 g/mol
LogP5.44
Rot. Bonds5

About N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride

N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride (PubChem CID 21126838) has the molecular formula C22H28ClN and a molecular weight of 341.93 g/mol. Its IUPAC name is N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride
PubChem CID21126838
Molecular FormulaC22H28ClN
Molecular Weight341.93 g/mol
Exact Mass341.19
IUPAC NameN,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride
SMILESCCN(CC)CCC1CC2c3ccccc3C1c1ccccc12.Cl
InChIInChI=1S/C22H27N.ClH/c1-3-23(4-2)14-13-16-15-21-17-9-5-7-11-19(17)22(16)20-12-8-6-10-18(20)21;/h5-12,16,21-22H,3-4,13-15H2,1-2H3;1H
InChIKeyPQYRHUWTOZHJOI-UHFFFAOYSA-N
XLogP5.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.93
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-diethyl-2-(1-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 54424461
[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate
CID 163144385
2-(methylamino)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide;hydrochloride
CID 119689610
2-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide
CID 42940509
(15S,19R)-17-[2-(diethylamino)ethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1126099
bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide
CID 21127154
1-cyclopropyl-1-(2-hydroxyethyl)-3-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]urea
CID 95570542
4-methyl-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzenesulfonamide
CID 7335395
(2R,3S)-3-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)oxirane-2-carboxamide
CID 166429192
2-(diethylamino)ethyl 9H-fluorene-9-carboxylate;hydrochloride
CID 11058
3-N-[3-(diethylamino)propyl]-3-N-ethyl-2,3-dihydro-1H-indene-1,3-diamine
CID 102998678
2-ethoxy-N-[2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylamino)ethyl]benzamide
CID 42939468

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride?
The IUPAC name of N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride (CID 21126838) is N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride is CCN(CC)CCC1CC2c3ccccc3C1c1ccccc12.Cl.
What is the InChIKey of N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride?
The InChIKey is PQYRHUWTOZHJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N.ClH/c1-3-23(4-2)14-13-16-15-21-17-9-5-7-11-19(17)22(16)20-12-8-6-10-18(20)21;/h5-12,16,21-22H,3-4,13-15H2,1-2H3;1H.
What are the key properties of N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride?
N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride has a molecular weight of 341.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanamine;hydrochloride is sourced from PubChem (CID 21126838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).