5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol

C18H24N5O2+ — CID 135690948

IUPAC5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1CC[NH+]1CCOCC1
InChIInChI=1S/C18H23N5O2/c1-12-2-3-13-14(10-12)21-18(20-13)16-15(24)11-23(17(16)19)5-4-22-6-8-25-9-7-22/h2-3,10,19,24H,4-9,11H2,1H3,(H,20,21)/p+1/b19-17-
InChIKeyCGVNVGDRLYILNZ-ZPHPHTNESA-O
MW342.42 g/mol
LogP0.35
Rot. Bonds4

About 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol

5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol (PubChem CID 135690948) has the molecular formula C18H24N5O2+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol
PubChem CID135690948
Molecular FormulaC18H24N5O2+
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1CC[NH+]1CCOCC1
InChIInChI=1S/C18H23N5O2/c1-12-2-3-13-14(10-12)21-18(20-13)16-15(24)11-23(17(16)19)5-4-22-6-8-25-9-7-22/h2-3,10,19,24H,4-9,11H2,1H3,(H,20,21)/p+1/b19-17-
InChIKeyCGVNVGDRLYILNZ-ZPHPHTNESA-O
XLogP0.35
TPSA89.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135690949
1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724032
1-(3,5-dichlorophenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773876
1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773875
5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724682
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 136724080
5-imino-1-(2-phenylethyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724660
4-(1H-benzimidazol-2-yl)-5-imino-1-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329
1-(2-hydroxy-4-methylphenyl)-5-imino-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrrol-3-ol
CID 136724816
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723921
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 136723856
1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724410

Frequently Asked Questions

What is the IUPAC name of 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol (CID 135690948) is 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1CC[NH+]1CCOCC1.
What is the InChIKey of 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol?
The InChIKey is CGVNVGDRLYILNZ-ZPHPHTNESA-O. The full InChI is InChI=1S/C18H23N5O2/c1-12-2-3-13-14(10-12)21-18(20-13)16-15(24)11-23(17(16)19)5-4-22-6-8-25-9-7-22/h2-3,10,19,24H,4-9,11H2,1H3,(H,20,21)/p+1/b19-17-.
What are the key properties of 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol?
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol has a molecular weight of 342.42 g/mol, XLogP of 0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135690948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).