1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole

C26H32N6O2 — CID 3772019

IUPAC1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole
SMILESC=CC(CCCCC(C=C)(OCC)n1nnc2ccccc21)(OCC)n1nnc2ccccc21
InChIInChI=1S/C26H32N6O2/c1-5-25(33-7-3,31-23-17-11-9-15-21(23)27-29-31)19-13-14-20-26(6-2,34-8-4)32-24-18-12-10-16-22(24)28-30-32/h5-6,9-12,15-18H,1-2,7-8,13-14,19-20H2,3-4H3
InChIKeyOLUREGRHGKRGOU-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.19
Rot. Bonds13

About 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole

1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole (PubChem CID 3772019) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole.

Molecular Properties

Compound Name1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole
PubChem CID3772019
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole
SMILESC=CC(CCCCC(C=C)(OCC)n1nnc2ccccc21)(OCC)n1nnc2ccccc21
InChIInChI=1S/C26H32N6O2/c1-5-25(33-7-3,31-23-17-11-9-15-21(23)27-29-31)19-13-14-20-26(6-2,34-8-4)32-24-18-12-10-16-22(24)28-30-32/h5-6,9-12,15-18H,1-2,7-8,13-14,19-20H2,3-4H3
InChIKeyOLUREGRHGKRGOU-UHFFFAOYSA-N
XLogP5.19
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-1-phenylnon-5-en-4-yl)benzotriazole
CID 3849071
1-(8-ethenylpentadecan-8-yl)benzotriazole
CID 5197931
1-[1-ethoxy-1-(furan-2-yl)but-3-enyl]benzotriazole
CID 10708118
(E)-6-(benzotriazol-1-yl)-6-ethoxytetradec-4-en-7-one
CID 10571281
1-[(E)-5-ethoxy-1-phenylnon-1-en-3-yn-5-yl]benzotriazole
CID 10498683
lithium 1-(1-ethoxyprop-2-enyl)benzotriazole
CID 10262493
3-(benzotriazol-1-yl)-3-ethoxy-5-phenylpent-4-yn-2-one
CID 3496644
1-(5-chloro-1,1-diphenylpentyl)benzotriazole
CID 3848706
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
1-(pent-1-en-3-yloxymethyl)benzotriazole
CID 3729105
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
[1-(benzotriazol-1-yl)-1-phenoxybut-3-enyl]-decyl-dimethylsilane
CID 134997894

Frequently Asked Questions

What is the IUPAC name of 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole?
The IUPAC name of 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole (CID 3772019) is 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole.
What is the SMILES notation for 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole?
The canonical SMILES for 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole is C=CC(CCCCC(C=C)(OCC)n1nnc2ccccc21)(OCC)n1nnc2ccccc21.
What is the InChIKey of 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole?
The InChIKey is OLUREGRHGKRGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-5-25(33-7-3,31-23-17-11-9-15-21(23)27-29-31)19-13-14-20-26(6-2,34-8-4)32-24-18-12-10-16-22(24)28-30-32/h5-6,9-12,15-18H,1-2,7-8,13-14,19-20H2,3-4H3.
What are the key properties of 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole?
1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole has a molecular weight of 460.58 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(benzotriazol-1-yl)-3,8-diethoxydeca-1,9-dien-3-yl]benzotriazole is sourced from PubChem (CID 3772019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).