trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide

C58H101Br3Mg3O6 — CID 162153493

IUPACtrimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide
SMILESCCCCCCCCCCC(O)Cc1ccc(OC)c(OC)c1.COc1ccc(CC=O)cc1OC.[Br-].[Br-].[Br-].[CH2-]CCCCCCCCC(CCCCCCCC[CH2-])CCCCCCCC[CH2-].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/C28H55.C20H34O3.C10H12O3.3BrH.3Mg/c1-4-7-10-13-16-19-22-25-28(26-23-20-17-14-11-8-5-2)27-24-21-18-15-12-9-6-3;1-4-5-6-7-8-9-10-11-12-18(21)15-17-13-14-19(22-2)20(16-17)23-3;1-12-9-4-3-8(5-6-11)7-10(9)13-2;;;;;;/h28H,1-27H2;13-14,16,18,21H,4-12,15H2,1-3H3;3-4,6-7H,5H2,1-2H3;3*1H;;;/q-3;;;;;;3*+2/p-3
InChIKeyAVBLGNMZOSPONM-UHFFFAOYSA-K
MW1207.07 g/mol
LogP6.92
Rot. Bonds41

About trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide

trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide (PubChem CID 162153493) has the molecular formula C58H101Br3Mg3O6 and a molecular weight of 1207.07 g/mol. Its IUPAC name is trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide.

Molecular Properties

Compound Nametrimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide
PubChem CID162153493
Molecular FormulaC58H101Br3Mg3O6
Molecular Weight1207.07 g/mol
Exact Mass1202.47
IUPAC Nametrimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide
SMILESCCCCCCCCCCC(O)Cc1ccc(OC)c(OC)c1.COc1ccc(CC=O)cc1OC.[Br-].[Br-].[Br-].[CH2-]CCCCCCCCC(CCCCCCCC[CH2-])CCCCCCCC[CH2-].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/C28H55.C20H34O3.C10H12O3.3BrH.3Mg/c1-4-7-10-13-16-19-22-25-28(26-23-20-17-14-11-8-5-2)27-24-21-18-15-12-9-6-3;1-4-5-6-7-8-9-10-11-12-18(21)15-17-13-14-19(22-2)20(16-17)23-3;1-12-9-4-3-8(5-6-11)7-10(9)13-2;;;;;;/h28H,1-27H2;13-14,16,18,21H,4-12,15H2,1-3H3;3-4,6-7H,5H2,1-2H3;3*1H;;;/q-3;;;;;;3*+2/p-3
InChIKeyAVBLGNMZOSPONM-UHFFFAOYSA-K
XLogP6.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.07
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide?
The IUPAC name of trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide (CID 162153493) is trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide.
What is the SMILES notation for trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide?
The canonical SMILES for trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide is CCCCCCCCCCC(O)Cc1ccc(OC)c(OC)c1.COc1ccc(CC=O)cc1OC.[Br-].[Br-].[Br-].[CH2-]CCCCCCCCC(CCCCCCCC[CH2-])CCCCCCCC[CH2-].[Mg+2].[Mg+2].[Mg+2].
What is the InChIKey of trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide?
The InChIKey is AVBLGNMZOSPONM-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H55.C20H34O3.C10H12O3.3BrH.3Mg/c1-4-7-10-13-16-19-22-25-28(26-23-20-17-14-11-8-5-2)27-24-21-18-15-12-9-6-3;1-4-5-6-7-8-9-10-11-12-18(21)15-17-13-14-19(22-2)20(16-17)23-3;1-12-9-4-3-8(5-6-11)7-10(9)13-2;;;;;;/h28H,1-27H2;13-14,16,18,21H,4-12,15H2,1-3H3;3-4,6-7H,5H2,1-2H3;3*1H;;;/q-3;;;;;;3*+2/p-3.
What are the key properties of trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide?
trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide has a molecular weight of 1207.07 g/mol, XLogP of 6.92, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimagnesium;2-(3,4-dimethoxyphenyl)acetaldehyde;1-(3,4-dimethoxyphenyl)dodecan-2-ol;10-nonylnonadecane;tribromide is sourced from PubChem (CID 162153493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).