1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine

C28H45Br2NO5S — CID 159613399

IUPAC1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine
SMILESCOCCCCCCCc1ccc(Br)cc1.COCCCN.CS(=O)(=O)OCCCc1ccc(Br)cc1
InChIInChI=1S/C14H21BrO.C10H13BrO3S.C4H11NO/c1-16-12-6-4-2-3-5-7-13-8-10-14(15)11-9-13;1-15(12,13)14-8-2-3-9-4-6-10(11)7-5-9;1-6-4-2-3-5/h8-11H,2-7,12H2,1H3;4-7H,2-3,8H2,1H3;2-5H2,1H3
InChIKeyMMZJNLUFLBWVFH-UHFFFAOYSA-N
MW667.55 g/mol
LogP6.93
Rot. Bonds16

About 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine

1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine (PubChem CID 159613399) has the molecular formula C28H45Br2NO5S and a molecular weight of 667.55 g/mol. Its IUPAC name is 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine.

Molecular Properties

Compound Name1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine
PubChem CID159613399
Molecular FormulaC28H45Br2NO5S
Molecular Weight667.55 g/mol
Exact Mass665.14
IUPAC Name1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine
SMILESCOCCCCCCCc1ccc(Br)cc1.COCCCN.CS(=O)(=O)OCCCc1ccc(Br)cc1
InChIInChI=1S/C14H21BrO.C10H13BrO3S.C4H11NO/c1-16-12-6-4-2-3-5-7-13-8-10-14(15)11-9-13;1-15(12,13)14-8-2-3-9-4-6-10(11)7-5-9;1-6-4-2-3-5/h8-11H,2-7,12H2,1H3;4-7H,2-3,8H2,1H3;2-5H2,1H3
InChIKeyMMZJNLUFLBWVFH-UHFFFAOYSA-N
XLogP6.93
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.55
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine?
The IUPAC name of 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine (CID 159613399) is 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine.
What is the SMILES notation for 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine?
The canonical SMILES for 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine is COCCCCCCCc1ccc(Br)cc1.COCCCN.CS(=O)(=O)OCCCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine?
The InChIKey is MMZJNLUFLBWVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO.C10H13BrO3S.C4H11NO/c1-16-12-6-4-2-3-5-7-13-8-10-14(15)11-9-13;1-15(12,13)14-8-2-3-9-4-6-10(11)7-5-9;1-6-4-2-3-5/h8-11H,2-7,12H2,1H3;4-7H,2-3,8H2,1H3;2-5H2,1H3.
What are the key properties of 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine?
1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine has a molecular weight of 667.55 g/mol, XLogP of 6.93, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine is sourced from PubChem (CID 159613399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).