disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate

C37H44N6Na2O10S2 — CID 101146087

IUPACdisodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate
SMILESC=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CC/C([O-])=N\CCS(=O)(=O)O)c(CC/C([O-])=N/CCS(=O)(=O)O)c2C)NC1=O.[Na+].[Na+]
InChIInChI=1S/C37H46N6O10S2.2Na/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30;;/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b30-17-,31-18-;;
InChIKeyIQKDYMAMJBFOQJ-MWABKKRNSA-L
MW842.90 g/mol
LogP-4.34
Rot. Bonds18

About disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate

disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate (PubChem CID 101146087) has the molecular formula C37H44N6Na2O10S2 and a molecular weight of 842.90 g/mol. Its IUPAC name is disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate.

Molecular Properties

Compound Namedisodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate
PubChem CID101146087
Molecular FormulaC37H44N6Na2O10S2
Molecular Weight842.90 g/mol
Exact Mass842.24
IUPAC Namedisodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate
SMILESC=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CC/C([O-])=N\CCS(=O)(=O)O)c(CC/C([O-])=N/CCS(=O)(=O)O)c2C)NC1=O.[Na+].[Na+]
InChIInChI=1S/C37H46N6O10S2.2Na/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30;;/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b30-17-,31-18-;;
InChIKeyIQKDYMAMJBFOQJ-MWABKKRNSA-L
XLogP-4.34
TPSA269.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.90
LogP ≤ 5-4.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate?
The IUPAC name of disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate (CID 101146087) is disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate.
What is the SMILES notation for disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate?
The canonical SMILES for disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate is C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CC/C([O-])=N\CCS(=O)(=O)O)c(CC/C([O-])=N/CCS(=O)(=O)O)c2C)NC1=O.[Na+].[Na+].
What is the InChIKey of disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate?
The InChIKey is IQKDYMAMJBFOQJ-MWABKKRNSA-L. The full InChI is InChI=1S/C37H46N6O10S2.2Na/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30;;/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b30-17-,31-18-;;.
What are the key properties of disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate?
disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate has a molecular weight of 842.90 g/mol, XLogP of -4.34, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate is sourced from PubChem (CID 101146087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).