2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide

C29H38Br2N4 — CID 75062864

IUPAC2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide
SMILESCCc1c(Cc2[nH]c(C=C3[NH+]=CC(C)=C3C)c(C)c2CC)[nH]c(C=C2[NH+]=CC(C)=C2C)c1C.[Br-].[Br-]
InChIInChI=1S/C29H36N4.2BrH/c1-9-22-20(7)26(11-24-18(5)16(3)14-30-24)32-28(22)13-29-23(10-2)21(8)27(33-29)12-25-19(6)17(4)15-31-25;;/h11-12,14-15,32-33H,9-10,13H2,1-8H3;2*1H
InChIKeyNIWVTRIAQFFPKN-UHFFFAOYSA-N
MW602.46 g/mol
LogP-2.63
Rot. Bonds6

About 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide

2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide (PubChem CID 75062864) has the molecular formula C29H38Br2N4 and a molecular weight of 602.46 g/mol. Its IUPAC name is 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide.

Molecular Properties

Compound Name2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide
PubChem CID75062864
Molecular FormulaC29H38Br2N4
Molecular Weight602.46 g/mol
Exact Mass600.15
IUPAC Name2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide
SMILESCCc1c(Cc2[nH]c(C=C3[NH+]=CC(C)=C3C)c(C)c2CC)[nH]c(C=C2[NH+]=CC(C)=C2C)c1C.[Br-].[Br-]
InChIInChI=1S/C29H36N4.2BrH/c1-9-22-20(7)26(11-24-18(5)16(3)14-30-24)32-28(22)13-29-23(10-2)21(8)27(33-29)12-25-19(6)17(4)15-31-25;;/h11-12,14-15,32-33H,9-10,13H2,1-8H3;2*1H
InChIKeyNIWVTRIAQFFPKN-UHFFFAOYSA-N
XLogP-2.63
TPSA59.52 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.46
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide with MolForge

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Related Compounds

2-bromo-5-[[5-[[5-[(Z)-(5-bromo-3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-3,4-dimethylpyrrol-1-ium
CID 126961528
2-[(Z)-(5-bromo-3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-4-ethyl-5-[[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-1-ium-2-yl]methyl]-3-methyl-1H-pyrrole dibromide
CID 164672972
4,5-diethyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 44718413
4-ethyl-3-methyl-5-[(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)methyl]-1H-pyrrole-2-carbaldehyde
CID 11822645
methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate
CID 164672975
3-ethyl-5-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)-4-methyl-1H-pyrrole-2-carbaldehyde
CID 10967646
5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 14159660
(1Z)-1-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-[[(5Z)-4-ethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-methylpyrrol-1-ium-2-yl]methyl]-4,5,6,7-tetrahydroisoindol-2-ium dibromide
CID 10009667
(5Z)-2-[[3,4-diethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]methyl]-3,4-diethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 139120696
2-[3-chloro-1-[5-[(E)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]propyl]-5-[(Z)-(3,4-dimethylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrole
CID 177439177
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-phenylpyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 24969857
[5-[[5-[(5-benzoyl-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]-phenylmethanone
CID 18914948

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide?
The IUPAC name of 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide (CID 75062864) is 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide.
What is the SMILES notation for 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide?
The canonical SMILES for 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide is CCc1c(Cc2[nH]c(C=C3[NH+]=CC(C)=C3C)c(C)c2CC)[nH]c(C=C2[NH+]=CC(C)=C2C)c1C.[Br-].[Br-].
What is the InChIKey of 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide?
The InChIKey is NIWVTRIAQFFPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4.2BrH/c1-9-22-20(7)26(11-24-18(5)16(3)14-30-24)32-28(22)13-29-23(10-2)21(8)27(33-29)12-25-19(6)17(4)15-31-25;;/h11-12,14-15,32-33H,9-10,13H2,1-8H3;2*1H.
What are the key properties of 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide?
2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide has a molecular weight of 602.46 g/mol, XLogP of -2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-5-[[5-[(3,4-dimethylpyrrol-1-ium-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole dibromide is sourced from PubChem (CID 75062864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).