(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

C28H42ClNO2 — CID 70192110

IUPAC(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
SMILESCC(C)=CCC/C(C)=C/CNCc1ccc2c(c1)OC(C/C=C(\C)CCC=C(C)C)O2.Cl
InChIInChI=1S/C28H41NO2.ClH/c1-21(2)9-7-11-23(5)13-16-28-30-26-15-14-25(19-27(26)31-28)20-29-18-17-24(6)12-8-10-22(3)4;/h9-10,13-15,17,19,28-29H,7-8,11-12,16,18,20H2,1-6H3;1H/b23-13+,24-17+;
InChIKeyMRLQPECSCNDSLC-UYWFYPLTSA-N
MW460.10 g/mol
LogP8.07
Rot. Bonds12

About (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

(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 (PubChem CID 70192110) has the molecular formula C28H42ClNO2 and a molecular weight of 460.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70192110
Molecular FormulaC28H42ClNO2
Molecular Weight460.10 g/mol
Exact Mass459.29
IUPAC Name(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
SMILESCC(C)=CCC/C(C)=C/CNCc1ccc2c(c1)OC(C/C=C(\C)CCC=C(C)C)O2.Cl
InChIInChI=1S/C28H41NO2.ClH/c1-21(2)9-7-11-23(5)13-16-28-30-26-15-14-25(19-27(26)31-28)20-29-18-17-24(6)12-8-10-22(3)4;/h9-10,13-15,17,19,28-29H,7-8,11-12,16,18,20H2,1-6H3;1H/b23-13+,24-17+;
InChIKeyMRLQPECSCNDSLC-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(6E,10E)-N-(1,3-benzodioxol-5-ylmethyl)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-amine;hydrochloride
CID 70192115
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-2H-chromen-6-ol
CID 102439475
(2S)-2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-hydroxyphenyl)propanamide
CID 67134874
1-N-(3,7-dimethylocta-2,6-dienyl)-3-phenylpropane-1,2-diamine
CID 175165479
2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 71042452
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-4-methyl-2H-furan-5-one
CID 69099244
4-[(3-methylbut-2-enylamino)methyl]benzonitrile
CID 103527852
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180583
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC/C(C)=C/CNCc1ccc2c(c1)OC(C/C=C(\C)CCC=C(C)C)O2.Cl.
What is the InChIKey of (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?
The InChIKey is MRLQPECSCNDSLC-UYWFYPLTSA-N. The full InChI is InChI=1S/C28H41NO2.ClH/c1-21(2)9-7-11-23(5)13-16-28-30-26-15-14-25(19-27(26)31-28)20-29-18-17-24(6)12-8-10-22(3)4;/h9-10,13-15,17,19,28-29H,7-8,11-12,16,18,20H2,1-6H3;1H/b23-13+,24-17+;.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 70192110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).