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

C91H120N20O7+4 — CID 161375843

IUPAC5-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
SMILESC[N+](C)(C)C1CCN(c2ccc(/N=C3/C=C(Nc4ccc(N5CCC([N+](C)(C)C)C5)cc4)C(=O)C=C3N)cc2)C1.C[N+](C)(C)C1CCN(c2ccc(NC3=C/C(=N/c4ccc(N(CCO)CCO)cc4)C(N)=CC3=O)cc2)C1.C[n+]1ccn(C2CCN(c3ccc(NC4=C/C(=N/c5ccc(N(CCO)CCO)cc5)C(N)=CC4=O)cc3)C2)c1
InChIInChI=1S/C32H44N7O.C30H35N7O3.C29H38N6O3/c1-38(2,3)27-15-17-36(21-27)25-11-7-23(8-12-25)34-30-20-31(32(40)19-29(30)33)35-24-9-13-26(14-10-24)37-18-16-28(22-37)39(4,5)6;1-34-12-13-37(21-34)26-10-11-36(20-26)25-8-4-23(5-9-25)33-29-19-28(27(31)18-30(29)40)32-22-2-6-24(7-3-22)35(14-16-38)15-17-39;1-35(2,3)25-12-13-34(20-25)24-10-6-22(7-11-24)32-28-19-27(26(30)18-29(28)38)31-21-4-8-23(9-5-21)33(14-16-36)15-17-37/h7-14,19-20,27-28H,15-18,21-22H2,1-6H3,(H2-,33,34,35,40);2-9,12-13,18-19,21,26,38-39H,10-11,14-17,20H2,1H3,(H2-,31,32,33,40);4-11,18-19,25,36-37H,12-17,20H2,1-3H3,(H2-,30,31,32,38)/q+1;;/p+3
InChIKeyVYNYFTXFTPYIDM-UHFFFAOYSA-Q
MW1606.09 g/mol
LogP8.06
Rot. Bonds27

About 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

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 (PubChem CID 161375843) has the molecular formula C91H120N20O7+4 and a molecular weight of 1606.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID161375843
Molecular FormulaC91H120N20O7+4
Molecular Weight1606.09 g/mol
Exact Mass1604.96
IUPAC Name5-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
SMILESC[N+](C)(C)C1CCN(c2ccc(/N=C3/C=C(Nc4ccc(N5CCC([N+](C)(C)C)C5)cc4)C(=O)C=C3N)cc2)C1.C[N+](C)(C)C1CCN(c2ccc(NC3=C/C(=N/c4ccc(N(CCO)CCO)cc4)C(N)=CC3=O)cc2)C1.C[n+]1ccn(C2CCN(c3ccc(NC4=C/C(=N/c5ccc(N(CCO)CCO)cc5)C(N)=CC4=O)cc3)C2)c1
InChIInChI=1S/C32H44N7O.C30H35N7O3.C29H38N6O3/c1-38(2,3)27-15-17-36(21-27)25-11-7-23(8-12-25)34-30-20-31(32(40)19-29(30)33)35-24-9-13-26(14-10-24)37-18-16-28(22-37)39(4,5)6;1-34-12-13-37(21-34)26-10-11-36(20-26)25-8-4-23(5-9-25)33-29-19-28(27(31)18-30(29)40)32-22-2-6-24(7-3-22)35(14-16-38)15-17-39;1-35(2,3)25-12-13-34(20-25)24-10-6-22(7-11-24)32-28-19-27(26(30)18-29(28)38)31-21-4-8-23(9-5-21)33(14-16-36)15-17-37/h7-14,19-20,27-28H,15-18,21-22H2,1-6H3,(H2-,33,34,35,40);2-9,12-13,18-19,21,26,38-39H,10-11,14-17,20H2,1H3,(H2-,31,32,33,40);4-11,18-19,25,36-37H,12-17,20H2,1-3H3,(H2-,30,31,32,38)/q+1;;/p+3
InChIKeyVYNYFTXFTPYIDM-UHFFFAOYSA-Q
XLogP8.06
TPSA311.61 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.09
LogP ≤ 58.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[1-[4-[[2-amino-5-[4-[3-(3-methyl-2H-imidazol-1-yl)propylamino]anilino]-4-oxocyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 175698987
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
2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol
CID 87205472
methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride
CID 159322780
[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride
CID 11483869
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
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
3-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-iminocyclohexa-1,4-dien-1-yl]amino]phenol
CID 135138889
[1-[4-[[6-hydroxy-5-methyl-4-oxo-3-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]phenyl]iminocyclohexa-1,5-dien-1-yl]methyl]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 58150919
3-[4-[[6-amino-3-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-5-oxo-2-pyridinylidene]amino]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 58150882
2-[4-[4-[[1-[3-[3-[3-[2-[[4-[4-[bis(2-hydroxyethyl)amino]anilino]phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]anilino]-N-(2-hydroxyethyl)anilino]ethanol;methane;4-[[1-[3-[3-[3-[2-[[4-(4-pyrrolidin-1-ylanilino)phenyl]diazenyl]pyridin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]pyridin-1-ium-2-yl]diazenyl]-N-(4-pyrrolidin-1-ylphenyl)aniline
CID 158090128
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[N+](C)(C)C1CCN(c2ccc(/N=C3/C=C(Nc4ccc(N5CCC([N+](C)(C)C)C5)cc4)C(=O)C=C3N)cc2)C1.C[N+](C)(C)C1CCN(c2ccc(NC3=C/C(=N/c4ccc(N(CCO)CCO)cc4)C(N)=CC3=O)cc2)C1.C[n+]1ccn(C2CCN(c3ccc(NC4=C/C(=N/c5ccc(N(CCO)CCO)cc5)C(N)=CC4=O)cc3)C2)c1.
What is the InChIKey of 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?
The InChIKey is VYNYFTXFTPYIDM-UHFFFAOYSA-Q. The full InChI is InChI=1S/C32H44N7O.C30H35N7O3.C29H38N6O3/c1-38(2,3)27-15-17-36(21-27)25-11-7-23(8-12-25)34-30-20-31(32(40)19-29(30)33)35-24-9-13-26(14-10-24)37-18-16-28(22-37)39(4,5)6;1-34-12-13-37(21-34)26-10-11-36(20-26)25-8-4-23(5-9-25)33-29-19-28(27(31)18-30(29)40)32-22-2-6-24(7-3-22)35(14-16-38)15-17-39;1-35(2,3)25-12-13-34(20-25)24-10-6-22(7-11-24)32-28-19-27(26(30)18-29(28)38)31-21-4-8-23(9-5-21)33(14-16-36)15-17-37/h7-14,19-20,27-28H,15-18,21-22H2,1-6H3,(H2-,33,34,35,40);2-9,12-13,18-19,21,26,38-39H,10-11,14-17,20H2,1H3,(H2-,31,32,33,40);4-11,18-19,25,36-37H,12-17,20H2,1-3H3,(H2-,30,31,32,38)/q+1;;/p+3.
What are the key properties of 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?
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 has a molecular weight of 1606.09 g/mol, XLogP of 8.06, 27 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161375843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).