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

C35H30N4NaO12S2- — CID 140890117

IUPACsodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate
SMILESCOc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1C(c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1OC)c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C35H32N4O12S2.Na/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);/q;+1/p-2
InChIKeyBXVHVCMGCDEPHZ-UHFFFAOYSA-L
MW785.76 g/mol
LogP2.74
Rot. Bonds15

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

sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate (PubChem CID 140890117) has the molecular formula C35H30N4NaO12S2- and a molecular weight of 785.76 g/mol. Its IUPAC name is sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate.

Molecular Properties

Compound Namesodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate
PubChem CID140890117
Molecular FormulaC35H30N4NaO12S2-
Molecular Weight785.76 g/mol
Exact Mass785.12
IUPAC Namesodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate
SMILESCOc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1C(c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1OC)c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C35H32N4O12S2.Na/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);/q;+1/p-2
InChIKeyBXVHVCMGCDEPHZ-UHFFFAOYSA-L
XLogP2.74
TPSA243.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.76
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate?
The IUPAC name of sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate (CID 140890117) is sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate.
What is the SMILES notation for sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate?
The canonical SMILES for sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate is COc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1C(c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1OC)c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate?
The InChIKey is BXVHVCMGCDEPHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H32N4O12S2.Na/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);/q;+1/p-2.
What are the key properties of sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate?
sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate has a molecular weight of 785.76 g/mol, XLogP of 2.74, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate is sourced from PubChem (CID 140890117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).