2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid

C31H36N4O8S2 — CID 59687192

IUPAC2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid
SMILESC=CC1=C(C)C(=O)NC1=Cc1[nH]c(Cc2[nH]c(C=C3NC(=O)C(C)=C3C=C)c(C)c2CCS(=O)(=O)O)c(CCS(=O)(=O)O)c1C
InChIInChI=1S/C31H36N4O8S2/c1-7-20-18(5)30(36)34-26(20)13-24-16(3)22(9-11-44(38,39)40)28(32-24)15-29-23(10-12-45(41,42)43)17(4)25(33-29)14-27-21(8-2)19(6)31(37)35-27/h7-8,13-14,32-33H,1-2,9-12,15H2,3-6H3,(H,34,36)(H,35,37)(H,38,39,40)(H,41,42,43)
InChIKeyOQDRVZYYSSURPT-UHFFFAOYSA-N
MW656.78 g/mol
LogP3.36
Rot. Bonds12

About 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid

2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid (PubChem CID 59687192) has the molecular formula C31H36N4O8S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid
PubChem CID59687192
Molecular FormulaC31H36N4O8S2
Molecular Weight656.78 g/mol
Exact Mass656.20
IUPAC Name2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid
SMILESC=CC1=C(C)C(=O)NC1=Cc1[nH]c(Cc2[nH]c(C=C3NC(=O)C(C)=C3C=C)c(C)c2CCS(=O)(=O)O)c(CCS(=O)(=O)O)c1C
InChIInChI=1S/C31H36N4O8S2/c1-7-20-18(5)30(36)34-26(20)13-24-16(3)22(9-11-44(38,39)40)28(32-24)15-29-23(10-12-45(41,42)43)17(4)25(33-29)14-27-21(8-2)19(6)31(37)35-27/h7-8,13-14,32-33H,1-2,9-12,15H2,3-6H3,(H,34,36)(H,35,37)(H,38,39,40)(H,41,42,43)
InChIKeyOQDRVZYYSSURPT-UHFFFAOYSA-N
XLogP3.36
TPSA198.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid (CID 59687192) is 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid is C=CC1=C(C)C(=O)NC1=Cc1[nH]c(Cc2[nH]c(C=C3NC(=O)C(C)=C3C=C)c(C)c2CCS(=O)(=O)O)c(CCS(=O)(=O)O)c1C.
What is the InChIKey of 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid?
The InChIKey is OQDRVZYYSSURPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8S2/c1-7-20-18(5)30(36)34-26(20)13-24-16(3)22(9-11-44(38,39)40)28(32-24)15-29-23(10-12-45(41,42)43)17(4)25(33-29)14-27-21(8-2)19(6)31(37)35-27/h7-8,13-14,32-33H,1-2,9-12,15H2,3-6H3,(H,34,36)(H,35,37)(H,38,39,40)(H,41,42,43).
What are the key properties of 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid?
2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid has a molecular weight of 656.78 g/mol, XLogP of 3.36, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 59687192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).