1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine

C33H85BrN4 — CID 161199994

IUPAC1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine
SMILESC.C.C.C.C.C.C.CC(C)(C)CC(C)(C)CC=CCBr.CC(C)(C)CC(C)(C)CC=CCNCN.NCN
InChIInChI=1S/C13H28N2.C12H23Br.CH6N2.7CH4/c1-12(2,3)10-13(4,5)8-6-7-9-15-11-14;1-11(2,3)10-12(4,5)8-6-7-9-13;2-1-3;;;;;;;/h6-7,15H,8-11,14H2,1-5H3;6-7H,8-10H2,1-5H3;1-3H2;7*1H4
InChIKeyUUVQWAPLSJZIHQ-UHFFFAOYSA-N
MW617.98 g/mol
LogP11.00
Rot. Bonds10

About 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine

1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine (PubChem CID 161199994) has the molecular formula C33H85BrN4 and a molecular weight of 617.98 g/mol. Its IUPAC name is 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine.

Molecular Properties

Compound Name1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine
PubChem CID161199994
Molecular FormulaC33H85BrN4
Molecular Weight617.98 g/mol
Exact Mass616.60
IUPAC Name1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine
SMILESC.C.C.C.C.C.C.CC(C)(C)CC(C)(C)CC=CCBr.CC(C)(C)CC(C)(C)CC=CCNCN.NCN
InChIInChI=1S/C13H28N2.C12H23Br.CH6N2.7CH4/c1-12(2,3)10-13(4,5)8-6-7-9-15-11-14;1-11(2,3)10-12(4,5)8-6-7-9-13;2-1-3;;;;;;;/h6-7,15H,8-11,14H2,1-5H3;6-7H,8-10H2,1-5H3;1-3H2;7*1H4
InChIKeyUUVQWAPLSJZIHQ-UHFFFAOYSA-N
XLogP11.00
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.98
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine?
The IUPAC name of 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine (CID 161199994) is 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine.
What is the SMILES notation for 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine?
The canonical SMILES for 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine is C.C.C.C.C.C.C.CC(C)(C)CC(C)(C)CC=CCBr.CC(C)(C)CC(C)(C)CC=CCNCN.NCN.
What is the InChIKey of 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine?
The InChIKey is UUVQWAPLSJZIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2.C12H23Br.CH6N2.7CH4/c1-12(2,3)10-13(4,5)8-6-7-9-15-11-14;1-11(2,3)10-12(4,5)8-6-7-9-13;2-1-3;;;;;;;/h6-7,15H,8-11,14H2,1-5H3;6-7H,8-10H2,1-5H3;1-3H2;7*1H4.
What are the key properties of 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine?
1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine has a molecular weight of 617.98 g/mol, XLogP of 11.00, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine is sourced from PubChem (CID 161199994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).