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

C44H58Br2N4O10 — CID 10581759

IUPACmethyl 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
SMILESCCOC(=O)CC1=C(CCC(=O)OC)/C(=C/c2[nH]c(C)c(CCC(=O)OC)c2C)[NH+]=C1CC1=[NH+]/C(=C/c2[nH]c(C)c(C)c2CCC(=O)OC)C(CCC(=O)OC)=C1C.[Br-].[Br-]
InChIInChI=1S/C44H56N4O10.2BrH/c1-11-58-44(53)20-33-32(15-19-43(52)57-10)38(21-34-25(3)29(28(6)46-34)12-16-40(49)54-7)48-39(33)22-35-26(4)31(14-18-42(51)56-9)37(47-35)23-36-30(13-17-41(50)55-8)24(2)27(5)45-36;;/h21,23,45-46H,11-20,22H2,1-10H3;2*1H/b37-23+,38-21-;;
InChIKeyGTISTGKNPMZPRG-JWOCELLJSA-N
MW962.77 g/mol
LogP-2.89
Rot. Bonds19

About 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

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 (PubChem CID 10581759) has the molecular formula C44H58Br2N4O10 and a molecular weight of 962.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10581759
Molecular FormulaC44H58Br2N4O10
Molecular Weight962.77 g/mol
Exact Mass960.25
IUPAC Namemethyl 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
SMILESCCOC(=O)CC1=C(CCC(=O)OC)/C(=C/c2[nH]c(C)c(CCC(=O)OC)c2C)[NH+]=C1CC1=[NH+]/C(=C/c2[nH]c(C)c(C)c2CCC(=O)OC)C(CCC(=O)OC)=C1C.[Br-].[Br-]
InChIInChI=1S/C44H56N4O10.2BrH/c1-11-58-44(53)20-33-32(15-19-43(52)57-10)38(21-34-25(3)29(28(6)46-34)12-16-40(49)54-7)48-39(33)22-35-26(4)31(14-18-42(51)56-9)37(47-35)23-36-30(13-17-41(50)55-8)24(2)27(5)45-36;;/h21,23,45-46H,11-20,22H2,1-10H3;2*1H/b37-23+,38-21-;;
InChIKeyGTISTGKNPMZPRG-JWOCELLJSA-N
XLogP-2.89
TPSA191.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500962.77
LogP ≤ 5-2.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1=C(CCC(=O)OC)/C(=C/c2[nH]c(C)c(CCC(=O)OC)c2C)[NH+]=C1CC1=[NH+]/C(=C/c2[nH]c(C)c(C)c2CCC(=O)OC)C(CCC(=O)OC)=C1C.[Br-].[Br-].
What is the InChIKey of 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?
The InChIKey is GTISTGKNPMZPRG-JWOCELLJSA-N. The full InChI is InChI=1S/C44H56N4O10.2BrH/c1-11-58-44(53)20-33-32(15-19-43(52)57-10)38(21-34-25(3)29(28(6)46-34)12-16-40(49)54-7)48-39(33)22-35-26(4)31(14-18-42(51)56-9)37(47-35)23-36-30(13-17-41(50)55-8)24(2)27(5)45-36;;/h21,23,45-46H,11-20,22H2,1-10H3;2*1H/b37-23+,38-21-;;.
What are the key properties of 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?
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 has a molecular weight of 962.77 g/mol, XLogP of -2.89, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10581759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).