2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol

C35H42N8O2+2 — CID 87205472

IUPAC2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol
SMILESCc1c(O)c(Nc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)cc(Nc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)c1O
InChIInChI=1S/C35H40N8O2/c1-25-34(44)32(36-26-4-8-28(9-5-26)40-14-12-30(21-40)42-18-16-38(2)23-42)20-33(35(25)45)37-27-6-10-29(11-7-27)41-15-13-31(22-41)43-19-17-39(3)24-43/h4-11,16-20,23-24,30-31,36-37H,12-15,21-22H2,1-3H3/p+2
InChIKeyBNOSZBOJDXBXSX-UHFFFAOYSA-P
MW606.77 g/mol
LogP5.05
Rot. Bonds8

About 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol

2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol (PubChem CID 87205472) has the molecular formula C35H42N8O2+2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol
PubChem CID87205472
Molecular FormulaC35H42N8O2+2
Molecular Weight606.77 g/mol
Exact Mass606.34
IUPAC Name2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol
SMILESCc1c(O)c(Nc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)cc(Nc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)c1O
InChIInChI=1S/C35H40N8O2/c1-25-34(44)32(36-26-4-8-28(9-5-26)40-14-12-30(21-40)42-18-16-38(2)23-42)20-33(35(25)45)37-27-6-10-29(11-7-27)41-15-13-31(22-41)43-19-17-39(3)24-43/h4-11,16-20,23-24,30-31,36-37H,12-15,21-22H2,1-3H3/p+2
InChIKeyBNOSZBOJDXBXSX-UHFFFAOYSA-P
XLogP5.05
TPSA88.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride
CID 11483869
3-hydroxy-2-methyl-6-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]imino-4-[[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]methyl]cyclohexa-2,4-dien-1-one
CID 58150923
5-amino-4-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-2-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-one;[1-[4-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium;[1-[4-[[2-amino-4-oxo-5-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 161375843
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
3-hydroxy-4-[4-(3-hydroxypyrrolidin-1-yl)anilino]-6-[4-(3-hydroxypyrrolidin-1-yl)phenyl]imino-2-methylcyclohexa-2,4-dien-1-one
CID 66921198
3-chloro-1-N-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 163233643
2,4-dimethyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 59401862
N-[4-[2-fluoro-4-[[4-[(3R)-3-hydroxypyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
CID 67687656
(3R)-N-methyl-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285994
N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67114493
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 67114185
3-methyl-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 112647756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol?
The IUPAC name of 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol (CID 87205472) is 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol?
The canonical SMILES for 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol is Cc1c(O)c(Nc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)cc(Nc2ccc(N3CCC(n4cc[n+](C)c4)C3)cc2)c1O.
What is the InChIKey of 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol?
The InChIKey is BNOSZBOJDXBXSX-UHFFFAOYSA-P. The full InChI is InChI=1S/C35H40N8O2/c1-25-34(44)32(36-26-4-8-28(9-5-26)40-14-12-30(21-40)42-18-16-38(2)23-42)20-33(35(25)45)37-27-6-10-29(11-7-27)41-15-13-31(22-41)43-19-17-39(3)24-43/h4-11,16-20,23-24,30-31,36-37H,12-15,21-22H2,1-3H3/p+2.
What are the key properties of 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol?
2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol has a molecular weight of 606.77 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol is sourced from PubChem (CID 87205472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).