2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine

C22H35N3 — CID 54277946

IUPAC2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine
SMILESCC(C)C(N)CC=CCCC=CCC(C)(C)C/N=N/c1ccccc1
InChIInChI=1S/C22H35N3/c1-19(2)21(23)16-12-7-5-6-8-13-17-22(3,4)18-24-25-20-14-10-9-11-15-20/h7-15,19,21H,5-6,16-18,23H2,1-4H3/b12-7?,13-8?,25-24+
InChIKeyROSZBGOOUODJKZ-MPGXYZPVSA-N
MW341.54 g/mol
LogP6.45
Rot. Bonds11

About 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine

2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine (PubChem CID 54277946) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine.

Molecular Properties

Compound Name2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine
PubChem CID54277946
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine
SMILESCC(C)C(N)CC=CCCC=CCC(C)(C)C/N=N/c1ccccc1
InChIInChI=1S/C22H35N3/c1-19(2)21(23)16-12-7-5-6-8-13-17-22(3,4)18-24-25-20-14-10-9-11-15-20/h7-15,19,21H,5-6,16-18,23H2,1-4H3/b12-7?,13-8?,25-24+
InChIKeyROSZBGOOUODJKZ-MPGXYZPVSA-N
XLogP6.45
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine?
The IUPAC name of 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine (CID 54277946) is 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine.
What is the SMILES notation for 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine?
The canonical SMILES for 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine is CC(C)C(N)CC=CCCC=CCC(C)(C)C/N=N/c1ccccc1.
What is the InChIKey of 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine?
The InChIKey is ROSZBGOOUODJKZ-MPGXYZPVSA-N. The full InChI is InChI=1S/C22H35N3/c1-19(2)21(23)16-12-7-5-6-8-13-17-22(3,4)18-24-25-20-14-10-9-11-15-20/h7-15,19,21H,5-6,16-18,23H2,1-4H3/b12-7?,13-8?,25-24+.
What are the key properties of 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine?
2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine has a molecular weight of 341.54 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12,12-trimethyl-13-phenyldiazenyltrideca-5,9-dien-3-amine is sourced from PubChem (CID 54277946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).