(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride

C21H26ClNO — CID 129318666

IUPAC(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride
SMILESCC(C)(C)C#C/C=C/C[N+](C)([O-])Cc1cccc2ccccc12.Cl
InChIInChI=1S/C21H25NO.ClH/c1-21(2,3)15-8-5-9-16-22(4,23)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;
InChIKeyFGVVGZTYKQECCJ-SZKNIZGXSA-N
MW343.90 g/mol
LogP5.31
Rot. Bonds4

About (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride

(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride (PubChem CID 129318666) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride.

Molecular Properties

Compound Name(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride
PubChem CID129318666
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride
SMILESCC(C)(C)C#C/C=C/C[N+](C)([O-])Cc1cccc2ccccc12.Cl
InChIInChI=1S/C21H25NO.ClH/c1-21(2,3)15-8-5-9-16-22(4,23)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;
InChIKeyFGVVGZTYKQECCJ-SZKNIZGXSA-N
XLogP5.31
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.90
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-6,6-dimethylhept-2-en-4-ynyl]-methyl-(naphthalen-1-ylmethyl)azanium chloride
CID 11324905
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)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine
CID 131674219
N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide
CID 11232393
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109
(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)-2,8-dimethyl-9-naphthalen-1-ylnon-5-en-3-yn-2-yl]-trimethylazanium iodide
CID 10479415
(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
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)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride?
The IUPAC name of (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride (CID 129318666) is (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride.
What is the SMILES notation for (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride?
The canonical SMILES for (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride is CC(C)(C)C#C/C=C/C[N+](C)([O-])Cc1cccc2ccccc12.Cl.
What is the InChIKey of (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride?
The InChIKey is FGVVGZTYKQECCJ-SZKNIZGXSA-N. The full InChI is InChI=1S/C21H25NO.ClH/c1-21(2,3)15-8-5-9-16-22(4,23)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)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride?
(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine oxide;hydrochloride is sourced from PubChem (CID 129318666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).