dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride

C20H30ClNO — CID 28378

IUPACdimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride
SMILESC[NH+](C)CCOC12CCC(c3ccccc31)C1CCCCC12.[Cl-]
InChIInChI=1S/C20H29NO.ClH/c1-21(2)13-14-22-20-12-11-15(16-7-3-5-9-18(16)20)17-8-4-6-10-19(17)20;/h3,5,7,9,15,17,19H,4,6,8,10-14H2,1-2H3;1H
InChIKeyLRVSVRLZXQDFOA-UHFFFAOYSA-N
MW335.92 g/mol
LogP-0.26
Rot. Bonds4

About dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride

dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride (PubChem CID 28378) has the molecular formula C20H30ClNO and a molecular weight of 335.92 g/mol. Its IUPAC name is dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride
PubChem CID28378
Molecular FormulaC20H30ClNO
Molecular Weight335.92 g/mol
Exact Mass335.20
IUPAC Namedimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride
SMILESC[NH+](C)CCOC12CCC(c3ccccc31)C1CCCCC12.[Cl-]
InChIInChI=1S/C20H29NO.ClH/c1-21(2)13-14-22-20-12-11-15(16-7-3-5-9-18(16)20)17-8-4-6-10-19(17)20;/h3,5,7,9,15,17,19H,4,6,8,10-14H2,1-2H3;1H
InChIKeyLRVSVRLZXQDFOA-UHFFFAOYSA-N
XLogP-0.26
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride?
The IUPAC name of dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride (CID 28378) is dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride.
What is the SMILES notation for dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride?
The canonical SMILES for dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride is C[NH+](C)CCOC12CCC(c3ccccc31)C1CCCCC12.[Cl-].
What is the InChIKey of dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride?
The InChIKey is LRVSVRLZXQDFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO.ClH/c1-21(2)13-14-22-20-12-11-15(16-7-3-5-9-18(16)20)17-8-4-6-10-19(17)20;/h3,5,7,9,15,17,19H,4,6,8,10-14H2,1-2H3;1H.
What are the key properties of dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride?
dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride has a molecular weight of 335.92 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6-trienyloxy)ethyl]azanium chloride is sourced from PubChem (CID 28378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).