1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium

C46H52N6+4 — CID 177463929

IUPAC1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium
SMILESCn1c(/C=C/c2cc[n+](C)cc2)ccc1/C=C/c1cc[n+](CCCCCC[n+]2ccc(/C=C/c3ccc(/C=C/c4cc[n+](C)cc4)n3C)cc2)cc1
InChIInChI=1S/C46H52N6/c1-47-31-21-39(22-32-47)9-13-43-17-19-45(49(43)3)15-11-41-25-35-51(36-26-41)29-7-5-6-8-30-52-37-27-42(28-38-52)12-16-46-20-18-44(50(46)4)14-10-40-23-33-48(2)34-24-40/h9-28,31-38H,5-8,29-30H2,1-4H3/q+4
InChIKeyHAVLHOBBEHJTFT-UHFFFAOYSA-N
MW688.96 g/mol
LogP7.53
Rot. Bonds15

About 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium

1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium (PubChem CID 177463929) has the molecular formula C46H52N6+4 and a molecular weight of 688.96 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium
PubChem CID177463929
Molecular FormulaC46H52N6+4
Molecular Weight688.96 g/mol
Exact Mass688.42
IUPAC Name1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium
SMILESCn1c(/C=C/c2cc[n+](C)cc2)ccc1/C=C/c1cc[n+](CCCCCC[n+]2ccc(/C=C/c3ccc(/C=C/c4cc[n+](C)cc4)n3C)cc2)cc1
InChIInChI=1S/C46H52N6/c1-47-31-21-39(22-32-47)9-13-43-17-19-45(49(43)3)15-11-41-25-35-51(36-26-41)29-7-5-6-8-30-52-37-27-42(28-38-52)12-16-46-20-18-44(50(46)4)14-10-40-23-33-48(2)34-24-40/h9-28,31-38H,5-8,29-30H2,1-4H3/q+4
InChIKeyHAVLHOBBEHJTFT-UHFFFAOYSA-N
XLogP7.53
TPSA25.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium with MolForge

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Related Compounds

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CID 11734241
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
4-[(E)-2-phenylethenyl]-1-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium
CID 100917336
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
CID 71348914
1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium
CID 72696579
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium (CID 177463929) is 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium is Cn1c(/C=C/c2cc[n+](C)cc2)ccc1/C=C/c1cc[n+](CCCCCC[n+]2ccc(/C=C/c3ccc(/C=C/c4cc[n+](C)cc4)n3C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium?
The InChIKey is HAVLHOBBEHJTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6/c1-47-31-21-39(22-32-47)9-13-43-17-19-45(49(43)3)15-11-41-25-35-51(36-26-41)29-7-5-6-8-30-52-37-27-42(28-38-52)12-16-46-20-18-44(50(46)4)14-10-40-23-33-48(2)34-24-40/h9-28,31-38H,5-8,29-30H2,1-4H3/q+4.
What are the key properties of 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium?
1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium has a molecular weight of 688.96 g/mol, XLogP of 7.53, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-[1-methyl-5-[(E)-2-[1-[6-[4-[(E)-2-[1-methyl-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]pyrrol-2-yl]ethenyl]pyridin-1-ium is sourced from PubChem (CID 177463929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).