[4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide

C33H43BrN4O5S — CID 162649674

IUPAC[4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide
SMILESCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)nc(OCCCCSC(N(C)C)=[N+](C)C)n2)cc1OC.[Br-]
InChIInChI=1S/C33H43N4O5S.BrH/c1-36(2)33(37(3)4)43-20-10-9-19-42-32-34-26(15-11-24-13-17-28(38-5)30(21-24)40-7)23-27(35-32)16-12-25-14-18-29(39-6)31(22-25)41-8;/h11-18,21-23H,9-10,19-20H2,1-8H3;1H/q+1;/p-1/b15-11+,16-12+;
InChIKeyKUUQASXBHJHIQN-UVMLGHLYSA-M
MW687.70 g/mol
LogP2.94
Rot. Bonds14

About [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide

[4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide (PubChem CID 162649674) has the molecular formula C33H43BrN4O5S and a molecular weight of 687.70 g/mol. Its IUPAC name is [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide
PubChem CID162649674
Molecular FormulaC33H43BrN4O5S
Molecular Weight687.70 g/mol
Exact Mass686.21
IUPAC Name[4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide
SMILESCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)nc(OCCCCSC(N(C)C)=[N+](C)C)n2)cc1OC.[Br-]
InChIInChI=1S/C33H43N4O5S.BrH/c1-36(2)33(37(3)4)43-20-10-9-19-42-32-34-26(15-11-24-13-17-28(38-5)30(21-24)40-7)23-27(35-32)16-12-25-14-18-29(39-6)31(22-25)41-8;/h11-18,21-23H,9-10,19-20H2,1-8H3;1H/q+1;/p-1/b15-11+,16-12+;
InChIKeyKUUQASXBHJHIQN-UVMLGHLYSA-M
XLogP2.94
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.70
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide?
The IUPAC name of [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide (CID 162649674) is [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide.
What is the SMILES notation for [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide?
The canonical SMILES for [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide is COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)nc(OCCCCSC(N(C)C)=[N+](C)C)n2)cc1OC.[Br-].
What is the InChIKey of [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide?
The InChIKey is KUUQASXBHJHIQN-UVMLGHLYSA-M. The full InChI is InChI=1S/C33H43N4O5S.BrH/c1-36(2)33(37(3)4)43-20-10-9-19-42-32-34-26(15-11-24-13-17-28(38-5)30(21-24)40-7)23-27(35-32)16-12-25-14-18-29(39-6)31(22-25)41-8;/h11-18,21-23H,9-10,19-20H2,1-8H3;1H/q+1;/p-1/b15-11+,16-12+;.
What are the key properties of [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide?
[4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide has a molecular weight of 687.70 g/mol, XLogP of 2.94, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutylsulfanyl-(dimethylamino)methylidene]-dimethylazanium bromide is sourced from PubChem (CID 162649674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).