(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

C34H46Br2N4 — CID 10009667

IUPAC(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
SMILESCCC1=C(C)C(CC2=[NH+]/C(=C\c3[nH]c(C)c(C)c3CC)C3=C2CCCC3)=[NH+]/C1=C\c1[nH]c(C)c(CC)c1C.[Br-].[Br-]
InChIInChI=1S/C34H44N4.2BrH/c1-9-24-20(5)29(36-23(24)8)16-32-26(11-3)21(6)30(37-32)17-33-27-14-12-13-15-28(27)34(38-33)18-31-25(10-2)19(4)22(7)35-31;;/h16,18,35-36H,9-15,17H2,1-8H3;2*1H/b32-16-,34-18-;;
InChIKeyQCKDUHNVQWCJTL-NEUBTXGSSA-N
MW670.58 g/mol
LogP-0.85
Rot. Bonds7

About (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

(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 (PubChem CID 10009667) has the molecular formula C34H46Br2N4 and a molecular weight of 670.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10009667
Molecular FormulaC34H46Br2N4
Molecular Weight670.58 g/mol
Exact Mass668.21
IUPAC Name(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
SMILESCCC1=C(C)C(CC2=[NH+]/C(=C\c3[nH]c(C)c(C)c3CC)C3=C2CCCC3)=[NH+]/C1=C\c1[nH]c(C)c(CC)c1C.[Br-].[Br-]
InChIInChI=1S/C34H44N4.2BrH/c1-9-24-20(5)29(36-23(24)8)16-32-26(11-3)21(6)30(37-32)17-33-27-14-12-13-15-28(27)34(38-33)18-31-25(10-2)19(4)22(7)35-31;;/h16,18,35-36H,9-15,17H2,1-8H3;2*1H/b32-16-,34-18-;;
InChIKeyQCKDUHNVQWCJTL-NEUBTXGSSA-N
XLogP-0.85
TPSA59.52 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.58
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=C(C)C(CC2=[NH+]/C(=C\c3[nH]c(C)c(C)c3CC)C3=C2CCCC3)=[NH+]/C1=C\c1[nH]c(C)c(CC)c1C.[Br-].[Br-].
What is the InChIKey of (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?
The InChIKey is QCKDUHNVQWCJTL-NEUBTXGSSA-N. The full InChI is InChI=1S/C34H44N4.2BrH/c1-9-24-20(5)29(36-23(24)8)16-32-26(11-3)21(6)30(37-32)17-33-27-14-12-13-15-28(27)34(38-33)18-31-25(10-2)19(4)22(7)35-31;;/h16,18,35-36H,9-15,17H2,1-8H3;2*1H/b32-16-,34-18-;;.
What are the key properties of (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?
(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 has a molecular weight of 670.58 g/mol, XLogP of -0.85, 7 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10009667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).