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

C30H39Br3N4 — CID 164672972

IUPAC2-[(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
SMILESCCc1c(C)[nH]c(/C=C2\[NH+]=C(Cc3[nH]c(/C=C4\[NH+]=C(Br)C(C)=C4C)c(C)c3CC)C(C)=C2C)c1C.[Br-].[Br-]
InChIInChI=1S/C30H37BrN4.2BrH/c1-10-22-19(7)27(32-21(22)9)12-24-15(3)16(4)25(33-24)14-29-23(11-2)20(8)28(34-29)13-26-17(5)18(6)30(31)35-26;;/h12-13,32,34H,10-11,14H2,1-9H3;2*1H/b24-12-,26-13-;;
InChIKeyGPLVGXANYJBTDV-WZFGVOKVSA-N
MW695.38 g/mol
LogP-1.58
Rot. Bonds6

About 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

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 (PubChem CID 164672972) has the molecular formula C30H39Br3N4 and a molecular weight of 695.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID164672972
Molecular FormulaC30H39Br3N4
Molecular Weight695.38 g/mol
Exact Mass692.07
IUPAC Name2-[(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
SMILESCCc1c(C)[nH]c(/C=C2\[NH+]=C(Cc3[nH]c(/C=C4\[NH+]=C(Br)C(C)=C4C)c(C)c3CC)C(C)=C2C)c1C.[Br-].[Br-]
InChIInChI=1S/C30H37BrN4.2BrH/c1-10-22-19(7)27(32-21(22)9)12-24-15(3)16(4)25(33-24)14-29-23(11-2)20(8)28(34-29)13-26-17(5)18(6)30(31)35-26;;/h12-13,32,34H,10-11,14H2,1-9H3;2*1H/b24-12-,26-13-;;
InChIKeyGPLVGXANYJBTDV-WZFGVOKVSA-N
XLogP-1.58
TPSA59.52 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.38
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze 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 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-[(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
(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
(1Z)-1-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-[[(5Z)-4-ethyl-5-[(3-ethyl-4,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-methylpyrrol-1-ium-2-yl]methyl]-4,5,6,7-tetrahydroisoindol-2-ium dibromide
CID 10078183
(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-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole;hydrobromide
CID 132760546
methyl 3-[2-[(E)-[5-[[(5Z)-3-(2-ethoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]pyrrol-1-ium-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-1-ium-2-ylidene]methyl]-4,5-dimethyl-1H-pyrrol-3-yl]propanoate dibromide
CID 10581759
4,5-diethyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 44718413
3-ethyl-2,4-dimethyl-5-[(4-methylpyrrol-2-ylidene)methyl]-1H-pyrrole
CID 170990909
5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57297089
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
5-[2-(4-aminophenyl)ethylidene]-4-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrazolidin-3-one
CID 90995055

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(C)[nH]c(/C=C2\[NH+]=C(Cc3[nH]c(/C=C4\[NH+]=C(Br)C(C)=C4C)c(C)c3CC)C(C)=C2C)c1C.[Br-].[Br-].
What is the InChIKey of 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?
The InChIKey is GPLVGXANYJBTDV-WZFGVOKVSA-N. The full InChI is InChI=1S/C30H37BrN4.2BrH/c1-10-22-19(7)27(32-21(22)9)12-24-15(3)16(4)25(33-24)14-29-23(11-2)20(8)28(34-29)13-26-17(5)18(6)30(31)35-26;;/h12-13,32,34H,10-11,14H2,1-9H3;2*1H/b24-12-,26-13-;;.
What are the key properties of 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?
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 has a molecular weight of 695.38 g/mol, XLogP of -1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164672972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).