5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol

C89H115N23O3+4 — CID 158894185

IUPAC5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol
SMILESCCN(c1ccc(Nc2cc(Nc3ccc(NCCCn4cc[n+](C)c4)cc3)c(O)cc2N)cc1)C(C)C.CN(C)c1ccc(Nc2cc(Nc3ccc(NCCCn4cc[n+](C)c4)cc3)c(O)cc2N)cc1.C[n+]1ccn(CCCNc2ccc(Nc3cc(Nc4ccc(NCCCn5cc[n+](C)c5)cc4)c(O)cc3N)cc2)c1
InChIInChI=1S/C32H40N9O.C30H39N7O.C27H33N7O/c1-38-17-19-40(23-38)15-3-13-34-25-5-9-27(10-6-25)36-30-22-31(32(42)21-29(30)33)37-28-11-7-26(8-12-28)35-14-4-16-41-20-18-39(2)24-41;1-5-37(22(2)3)26-13-11-25(12-14-26)33-28-20-29(30(38)19-27(28)31)34-24-9-7-23(8-10-24)32-15-6-16-36-18-17-35(4)21-36;1-32(2)23-11-9-22(10-12-23)30-25-18-26(27(35)17-24(25)28)31-21-7-5-20(6-8-21)29-13-4-14-34-16-15-33(3)19-34/h5-12,17-24,34-37H,3-4,13-16,33H2,1-2H3;7-14,17-22,32-34H,5-6,15-16,31H2,1-4H3;5-12,15-19,29-31H,4,13-14,28H2,1-3H3/q+1;;/p+3
InChIKeyJEPWNDRHAPUPHI-UHFFFAOYSA-Q
MW1555.06 g/mol
LogP15.20
Rot. Bonds36

About 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol

5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol (PubChem CID 158894185) has the molecular formula C89H115N23O3+4 and a molecular weight of 1555.06 g/mol. Its IUPAC name is 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol.

Molecular Properties

Compound Name5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol
PubChem CID158894185
Molecular FormulaC89H115N23O3+4
Molecular Weight1555.06 g/mol
Exact Mass1553.95
IUPAC Name5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol
SMILESCCN(c1ccc(Nc2cc(Nc3ccc(NCCCn4cc[n+](C)c4)cc3)c(O)cc2N)cc1)C(C)C.CN(C)c1ccc(Nc2cc(Nc3ccc(NCCCn4cc[n+](C)c4)cc3)c(O)cc2N)cc1.C[n+]1ccn(CCCNc2ccc(Nc3cc(Nc4ccc(NCCCn5cc[n+](C)c5)cc4)c(O)cc3N)cc2)c1
InChIInChI=1S/C32H40N9O.C30H39N7O.C27H33N7O/c1-38-17-19-40(23-38)15-3-13-34-25-5-9-27(10-6-25)36-30-22-31(32(42)21-29(30)33)37-28-11-7-26(8-12-28)35-14-4-16-41-20-18-39(2)24-41;1-5-37(22(2)3)26-13-11-25(12-14-26)33-28-20-29(30(38)19-27(28)31)34-24-9-7-23(8-10-24)32-15-6-16-36-18-17-35(4)21-36;1-32(2)23-11-9-22(10-12-23)30-25-18-26(27(35)17-24(25)28)31-21-7-5-20(6-8-21)29-13-4-14-34-16-15-33(3)19-34/h5-12,17-24,34-37H,3-4,13-16,33H2,1-2H3;7-14,17-22,32-34H,5-6,15-16,31H2,1-4H3;5-12,15-19,29-31H,4,13-14,28H2,1-3H3/q+1;;/p+3
InChIKeyJEPWNDRHAPUPHI-UHFFFAOYSA-Q
XLogP15.20
TPSA300.77 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001555.06
LogP ≤ 515.20
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol?
The IUPAC name of 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol (CID 158894185) is 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol.
What is the SMILES notation for 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol?
The canonical SMILES for 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol is CCN(c1ccc(Nc2cc(Nc3ccc(NCCCn4cc[n+](C)c4)cc3)c(O)cc2N)cc1)C(C)C.CN(C)c1ccc(Nc2cc(Nc3ccc(NCCCn4cc[n+](C)c4)cc3)c(O)cc2N)cc1.C[n+]1ccn(CCCNc2ccc(Nc3cc(Nc4ccc(NCCCn5cc[n+](C)c5)cc4)c(O)cc3N)cc2)c1.
What is the InChIKey of 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol?
The InChIKey is JEPWNDRHAPUPHI-UHFFFAOYSA-Q. The full InChI is InChI=1S/C32H40N9O.C30H39N7O.C27H33N7O/c1-38-17-19-40(23-38)15-3-13-34-25-5-9-27(10-6-25)36-30-22-31(32(42)21-29(30)33)37-28-11-7-26(8-12-28)35-14-4-16-41-20-18-39(2)24-41;1-5-37(22(2)3)26-13-11-25(12-14-26)33-28-20-29(30(38)19-27(28)31)34-24-9-7-23(8-10-24)32-15-6-16-36-18-17-35(4)21-36;1-32(2)23-11-9-22(10-12-23)30-25-18-26(27(35)17-24(25)28)31-21-7-5-20(6-8-21)29-13-4-14-34-16-15-33(3)19-34/h5-12,17-24,34-37H,3-4,13-16,33H2,1-2H3;7-14,17-22,32-34H,5-6,15-16,31H2,1-4H3;5-12,15-19,29-31H,4,13-14,28H2,1-3H3/q+1;;/p+3.
What are the key properties of 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol?
5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol has a molecular weight of 1555.06 g/mol, XLogP of 15.20, 36 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-(dimethylamino)anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol;5-amino-4-[4-[ethyl(propan-2-yl)amino]anilino]-2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anilino]phenol is sourced from PubChem (CID 158894185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).