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

C29H36Br2N4+2 — CID 126961528

IUPAC2-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
SMILESCCc1c(Cc2[nH]c(/C=C3\[NH+]=C(Br)C(C)=C3C)c(C)c2CC)[nH]c(C=C2[NH+]=C(Br)C(C)=C2C)c1C
InChIInChI=1S/C29H34Br2N4/c1-9-20-18(7)24(11-22-14(3)16(5)28(30)34-22)32-26(20)13-27-21(10-2)19(8)25(33-27)12-23-15(4)17(6)29(31)35-23/h11-12,32-33H,9-10,13H2,1-8H3/p+2/b22-11-,23-12?
InChIKeySCWHWJYULZMCOJ-JVLJOKRPSA-P
MW600.44 g/mol
LogP4.81
Rot. Bonds6

About 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

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 (PubChem CID 126961528) has the molecular formula C29H36Br2N4+2 and a molecular weight of 600.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID126961528
Molecular FormulaC29H36Br2N4+2
Molecular Weight600.44 g/mol
Exact Mass598.13
IUPAC Name2-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
SMILESCCc1c(Cc2[nH]c(/C=C3\[NH+]=C(Br)C(C)=C3C)c(C)c2CC)[nH]c(C=C2[NH+]=C(Br)C(C)=C2C)c1C
InChIInChI=1S/C29H34Br2N4/c1-9-20-18(7)24(11-22-14(3)16(5)28(30)34-22)32-26(20)13-27-21(10-2)19(8)25(33-27)12-23-15(4)17(6)29(31)35-23/h11-12,32-33H,9-10,13H2,1-8H3/p+2/b22-11-,23-12?
InChIKeySCWHWJYULZMCOJ-JVLJOKRPSA-P
XLogP4.81
TPSA59.52 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.44
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(Cc2[nH]c(/C=C3\[NH+]=C(Br)C(C)=C3C)c(C)c2CC)[nH]c(C=C2[NH+]=C(Br)C(C)=C2C)c1C.
What is the InChIKey of 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?
The InChIKey is SCWHWJYULZMCOJ-JVLJOKRPSA-P. The full InChI is InChI=1S/C29H34Br2N4/c1-9-20-18(7)24(11-22-14(3)16(5)28(30)34-22)32-26(20)13-27-21(10-2)19(8)25(33-27)12-23-15(4)17(6)29(31)35-23/h11-12,32-33H,9-10,13H2,1-8H3/p+2/b22-11-,23-12?.
What are the key properties of 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?
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 has a molecular weight of 600.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126961528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).