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71799-14-9 molecular structure
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sodium bis(1,3-bis(2-methylphenyl)guanidine) 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

ChemBase ID: 158700
Molecular Formular: C67H69N8NaO6S2
Molecular Mass: 1169.43453
Monoisotopic Mass: 1168.46791825
SMILES and InChIs

SMILES:
CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccccc1.Cc1ccccc1NC(=N)Nc1ccccc1C.Cc1ccccc1NC(=N)Nc1ccccc1C.[Na+]
Canonical SMILES:
N=C(Nc1ccccc1C)Nc1ccccc1C.N=C(Nc1ccccc1C)Nc1ccccc1C.CC/[N+](=C/1\C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)\c2ccccc2)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C37H36N2O6S2.2C15H17N3.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);2*3-10H,1-2H3,(H3,16,17,18);/q;;;+1/p-1
InChIKey:
KUIQOFMGUSKWQE-UHFFFAOYSA-M

Cite this record

CBID:158700 http://www.chembase.cn/molecule-158700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium bis(1,3-bis(2-methylphenyl)guanidine) 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate
IUPAC Traditional name
sodium bis(ditolylguanidine) 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzenesulfonate
Synonyms
Solvent Green 11
Luxol® Brilliant Green BL
CAS Number
71799-14-9
MDL Number
MFCD00064439
PubChem SID
162252836
24856747
PubChem CID
71312669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
277266 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.2130163  H Acceptors
H Donor LogD (pH = 5.5) 3.5431767 
LogD (pH = 7.4) 3.4602246  Log P 4.7784247 
Molar Refractivity 209.2993 cm3 Polarizability 72.7633 Å3
Polar Surface Area 120.65 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 624 nm expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
45-23/24/25 expand Show data source
Safety Statements
53-26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Empirical Formula (Hill Notation)
C52H52N5NaO6S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 277266 external link
Packaging
5 g in glass bottle
Legal Information
Luxol is a registered trademark of Rohm and Haas Co.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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