6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine

C26H50BrN — CID 70802853

IUPAC6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine
SMILESCC1(Br)CCCCCC(C)(NCC2CCCCCCCCCCC2)CCCC1
InChIInChI=1S/C26H50BrN/c1-25(27)19-13-10-14-21-26(2,22-16-15-20-25)28-23-24-17-11-8-6-4-3-5-7-9-12-18-24/h24,28H,3-23H2,1-2H3
InChIKeyQTPLDVAUKAZQRR-UHFFFAOYSA-N
MW456.60 g/mol
LogP8.93
Rot. Bonds3

About 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine

6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine (PubChem CID 70802853) has the molecular formula C26H50BrN and a molecular weight of 456.60 g/mol. Its IUPAC name is 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine.

Molecular Properties

Compound Name6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine
PubChem CID70802853
Molecular FormulaC26H50BrN
Molecular Weight456.60 g/mol
Exact Mass455.31
IUPAC Name6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine
SMILESCC1(Br)CCCCCC(C)(NCC2CCCCCCCCCCC2)CCCC1
InChIInChI=1S/C26H50BrN/c1-25(27)19-13-10-14-21-26(2,22-16-15-20-25)28-23-24-17-11-8-6-4-3-5-7-9-12-18-24/h24,28H,3-23H2,1-2H3
InChIKeyQTPLDVAUKAZQRR-UHFFFAOYSA-N
XLogP8.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine?
The IUPAC name of 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine (CID 70802853) is 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine.
What is the SMILES notation for 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine?
The canonical SMILES for 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine is CC1(Br)CCCCCC(C)(NCC2CCCCCCCCCCC2)CCCC1.
What is the InChIKey of 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine?
The InChIKey is QTPLDVAUKAZQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50BrN/c1-25(27)19-13-10-14-21-26(2,22-16-15-20-25)28-23-24-17-11-8-6-4-3-5-7-9-12-18-24/h24,28H,3-23H2,1-2H3.
What are the key properties of 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine?
6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine has a molecular weight of 456.60 g/mol, XLogP of 8.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(cyclododecylmethyl)-1,6-dimethylcycloundecan-1-amine is sourced from PubChem (CID 70802853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).