[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride

C21H26ClN — CID 11324905

IUPAC[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride
SMILESC[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;
InChIKeyBWMISRWJRUSYEX-SZKNIZGXSA-N
MW327.90 g/mol
LogP0.46
Rot. Bonds4

About [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride

[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride (PubChem CID 11324905) has the molecular formula C21H26ClN and a molecular weight of 327.90 g/mol. Its IUPAC name is [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride.

Molecular Properties

Compound Name[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride
PubChem CID11324905
Molecular FormulaC21H26ClN
Molecular Weight327.90 g/mol
Exact Mass327.18
IUPAC Name[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride
SMILESC[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;
InChIKeyBWMISRWJRUSYEX-SZKNIZGXSA-N
XLogP0.46
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride
CID 71296891
azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 87544603
1,1-dideuterio-N-[dideuterio(naphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 91135010
(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride
CID 129318666
(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine
CID 131674219
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109
N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide
CID 11232393
(E)-8,8-dimethyl-2-naphthalen-1-ylnon-4-en-6-yn-2-amine
CID 142761663
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 170161523
(E)-N-[[5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalen-1-yl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 169438931
(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide
CID 161241555
4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine
CID 169202758

Frequently Asked Questions

What is the IUPAC name of [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride?
The IUPAC name of [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride (CID 11324905) is [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride.
What is the SMILES notation for [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride?
The canonical SMILES for [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride is C[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.[Cl-].
What is the InChIKey of [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride?
The InChIKey is BWMISRWJRUSYEX-SZKNIZGXSA-N. The full InChI is InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;.
What are the key properties of [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride?
[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride has a molecular weight of 327.90 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride is sourced from PubChem (CID 11324905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).