4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid

C35H32N4O12S2 — CID 135250892

IUPAC4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCOc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1C(c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1OC)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C35H32N4O12S2/c1-50-32-17-24(36-20-22-3-9-26(10-4-22)38(40)41)7-14-29(32)35(31-16-13-28(52(44,45)46)19-34(31)53(47,48)49)30-15-8-25(18-33(30)51-2)37-21-23-5-11-27(12-6-23)39(42)43/h3-19,35-37H,20-21H2,1-2H3,(H,44,45,46)(H,47,48,49)
InChIKeyZMDBOZKICUSTER-UHFFFAOYSA-N
MW764.79 g/mol
LogP6.42
Rot. Bonds15

About 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid

4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid (PubChem CID 135250892) has the molecular formula C35H32N4O12S2 and a molecular weight of 764.79 g/mol. Its IUPAC name is 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid
PubChem CID135250892
Molecular FormulaC35H32N4O12S2
Molecular Weight764.79 g/mol
Exact Mass764.15
IUPAC Name4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCOc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1C(c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1OC)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C35H32N4O12S2/c1-50-32-17-24(36-20-22-3-9-26(10-4-22)38(40)41)7-14-29(32)35(31-16-13-28(52(44,45)46)19-34(31)53(47,48)49)30-15-8-25(18-33(30)51-2)37-21-23-5-11-27(12-6-23)39(42)43/h3-19,35-37H,20-21H2,1-2H3,(H,44,45,46)(H,47,48,49)
InChIKeyZMDBOZKICUSTER-UHFFFAOYSA-N
XLogP6.42
TPSA237.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid (CID 135250892) is 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid is COc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1C(c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1OC)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid?
The InChIKey is ZMDBOZKICUSTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O12S2/c1-50-32-17-24(36-20-22-3-9-26(10-4-22)38(40)41)7-14-29(32)35(31-16-13-28(52(44,45)46)19-34(31)53(47,48)49)30-15-8-25(18-33(30)51-2)37-21-23-5-11-27(12-6-23)39(42)43/h3-19,35-37H,20-21H2,1-2H3,(H,44,45,46)(H,47,48,49).
What are the key properties of 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid?
4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid has a molecular weight of 764.79 g/mol, XLogP of 6.42, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 135250892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).