1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium

C22H18Br4N2+2 — CID 11506100

IUPAC1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
SMILESC[n+]1ccc(/C=C/c2c(Br)c(Br)c(/C=C/c3cc[n+](C)cc3)c(Br)c2Br)cc1
InChIInChI=1S/C22H18Br4N2/c1-27-11-7-15(8-12-27)3-5-17-19(23)21(25)18(22(26)20(17)24)6-4-16-9-13-28(2)14-10-16/h3-14H,1-2H3/q+2/b5-3+,6-4+
InChIKeyYBFPGTPBOZFSMV-GGWOSOGESA-N
MW630.02 g/mol
LogP6.73
Rot. Bonds4

About 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium

1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium (PubChem CID 11506100) has the molecular formula C22H18Br4N2+2 and a molecular weight of 630.02 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
PubChem CID11506100
Molecular FormulaC22H18Br4N2+2
Molecular Weight630.02 g/mol
Exact Mass625.82
IUPAC Name1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
SMILESC[n+]1ccc(/C=C/c2c(Br)c(Br)c(/C=C/c3cc[n+](C)cc3)c(Br)c2Br)cc1
InChIInChI=1S/C22H18Br4N2/c1-27-11-7-15(8-12-27)3-5-17-19(23)21(25)18(22(26)20(17)24)6-4-16-9-13-28(2)14-10-16/h3-14H,1-2H3/q+2/b5-3+,6-4+
InChIKeyYBFPGTPBOZFSMV-GGWOSOGESA-N
XLogP6.73
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.02
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 129309736
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium
CID 102165124
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
CID 45488273
(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 129087313
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
CID 25157945
[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
CID 142891554
methanol;2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide
CID 139055816
6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene
CID 102502607
4-bromo-1-methylpyridin-1-ium iodide
CID 12934371

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium (CID 11506100) is 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium is C[n+]1ccc(/C=C/c2c(Br)c(Br)c(/C=C/c3cc[n+](C)cc3)c(Br)c2Br)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium?
The InChIKey is YBFPGTPBOZFSMV-GGWOSOGESA-N. The full InChI is InChI=1S/C22H18Br4N2/c1-27-11-7-15(8-12-27)3-5-17-19(23)21(25)18(22(26)20(17)24)6-4-16-9-13-28(2)14-10-16/h3-14H,1-2H3/q+2/b5-3+,6-4+.
What are the key properties of 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium?
1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium has a molecular weight of 630.02 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium is sourced from PubChem (CID 11506100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).