(6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride

C28H42ClNO2 — CID 70192115

IUPAC(6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride
SMILESCC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)NCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C28H41NO2.ClH/c1-21(2)9-7-11-23(5)13-15-26(17-24(6)12-8-10-22(3)4)29-19-25-14-16-27-28(18-25)31-20-30-27;/h9-10,13-14,16-18,26,29H,7-8,11-12,15,19-20H2,1-6H3;1H/b23-13+,24-17+;
InChIKeyBBIFEXFYQUFEGD-UYWFYPLTSA-N
MW460.10 g/mol
LogP8.07
Rot. Bonds12

About (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride

(6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride (PubChem CID 70192115) has the molecular formula C28H42ClNO2 and a molecular weight of 460.10 g/mol. Its IUPAC name is (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride.

Molecular Properties

Compound Name(6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride
PubChem CID70192115
Molecular FormulaC28H42ClNO2
Molecular Weight460.10 g/mol
Exact Mass459.29
IUPAC Name(6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride
SMILESCC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)NCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C28H41NO2.ClH/c1-21(2)9-7-11-23(5)13-15-26(17-24(6)12-8-10-22(3)4)29-19-25-14-16-27-28(18-25)31-20-30-27;/h9-10,13-14,16-18,26,29H,7-8,11-12,15,19-20H2,1-6H3;1H/b23-13+,24-17+;
InChIKeyBBIFEXFYQUFEGD-UYWFYPLTSA-N
XLogP8.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.10
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-benzodioxol-5-yl]methyl]-3,7-dimethylocta-2,6-dien-1-amine;hydrochloride
CID 70192110
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
CID 71372413
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092

Frequently Asked Questions

What is the IUPAC name of (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride?
The IUPAC name of (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride (CID 70192115) is (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride.
What is the SMILES notation for (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride?
The canonical SMILES for (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride is CC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)NCc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride?
The InChIKey is BBIFEXFYQUFEGD-UYWFYPLTSA-N. The full InChI is InChI=1S/C28H41NO2.ClH/c1-21(2)9-7-11-23(5)13-15-26(17-24(6)12-8-10-22(3)4)29-19-25-14-16-27-28(18-25)31-20-30-27;/h9-10,13-14,16-18,26,29H,7-8,11-12,15,19-20H2,1-6H3;1H/b23-13+,24-17+;.
What are the key properties of (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride?
(6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride has a molecular weight of 460.10 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride is sourced from PubChem (CID 70192115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).