N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide

C13H21N3O — CID 123784913

IUPACN-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide
SMILESCCCC=CC(C)(C)C=CC/C=C/N=N/N=O
InChIInChI=1S/C13H21N3O/c1-4-5-7-10-13(2,3)11-8-6-9-12-14-15-16-17/h7-12H,4-6H2,1-3H3/b10-7?,11-8?,12-9+,15-14+
InChIKeyAUNAAQZZQQWPBU-ZNEJIPRISA-N
MW235.33 g/mol
LogP4.96
Rot. Bonds8

About N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide

N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide (PubChem CID 123784913) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide.

Molecular Properties

Compound NameN-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide
PubChem CID123784913
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide
SMILESCCCC=CC(C)(C)C=CC/C=C/N=N/N=O
InChIInChI=1S/C13H21N3O/c1-4-5-7-10-13(2,3)11-8-6-9-12-14-15-16-17/h7-12H,4-6H2,1-3H3/b10-7?,11-8?,12-9+,15-14+
InChIKeyAUNAAQZZQQWPBU-ZNEJIPRISA-N
XLogP4.96
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-undeca-1,4,7-trienyliminonitrous amide
CID 90698164
(E)-2,2-dimethylhept-3-ene
CID 5352650
(E)-1-nitrosopent-1-ene
CID 148875645
(E)-2,2-dimethylhept-3-en-1-ol
CID 130125025
(E)-3,3-dimethyloct-4-enoic acid
CID 20576805
(4Z,7Z,10Z,13Z)-heptadeca-4,7,10,13-tetraene
CID 10473036
methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate
CID 54043978
ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate
CID 23539728
methyl (5E,8E,11E,14E)-10,10-dimethylicosa-5,8,11,14-tetraenoate
CID 88722092
(E)-2-amino-2-methylhept-3-enoic acid
CID 87097454
2-methylhept-3-en-2-yloxysilane
CID 173198643
methyl (E)-2,2,4,4-tetramethylnon-5-enoate
CID 134380438

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide?
The IUPAC name of N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide (CID 123784913) is N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide.
What is the SMILES notation for N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide?
The canonical SMILES for N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide is CCCC=CC(C)(C)C=CC/C=C/N=N/N=O.
What is the InChIKey of N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide?
The InChIKey is AUNAAQZZQQWPBU-ZNEJIPRISA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-5-7-10-13(2,3)11-8-6-9-12-14-15-16-17/h7-12H,4-6H2,1-3H3/b10-7?,11-8?,12-9+,15-14+.
What are the key properties of N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide?
N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide has a molecular weight of 235.33 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-6,6-dimethylundeca-1,4,7-trienyl]iminonitrous amide is sourced from PubChem (CID 123784913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).