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Xylene cyanol

CAT: 0926-FX158238-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FX158238-01Size:2 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4463-44-9
Smiles
CCNC1=C (C=C (C=C1) /C (=C/2\C=CC (=NCC) C (=C2) C) /C3=CC (=C (C=C3S (=O) (=O) O) S (=O) (=O) [O-]) O) C.[Na+]
Molecular Formula
C25H27N2O7S2•Na
Molecular Weight
554.61 g/mol
Controlled
No

Chemical Information

sodium;4-[(Z)-[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-5-sulfobenzenesulfonate

See also: Xylene cyanol FF (annotation moved to).

CAS Number4463-44-9
PubChem CID23662407
IUPAC Namesodium 4-[(Z)-[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-5-sulfobenzenesulfonate
Molecular FormulaC25H27N2NaO7S2
Molecular Weight554.6
Topological Polar Surface Area173
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity1150
SMILES
CCNC1=C(C=C(C=C1)/C(=C/2\C=CC(=NCC)C(=C2)C)/C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)[O-])O)C.[Na+]
InChI
InChI=1S/C25H28N2O7S2.Na/c1-5-26-20-9-7-17(11-15(20)3)25(18-8-10-21(27-6-2)16(4)12-18)19-13-22(28)24(36(32,33)34)14-23(19)35(29,30)31;/h7-14,26,28H,5-6H2,1-4H3,(H,29,30,31)(H,32,33,34);/q;+1/p-1/b25-18-,27-21?;
InChIKey
ACZRDWVARWLTRG-QJJJQDATSA-M
Chemical Structure
2D Structure
2D structure of sodium;4-[(Z)-[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-5-sulfobenzenesulfonate
CAS: 4463-44-9
CID: 23662407
Formula: C25H27N2NaO7S2
MW: 554.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass554.11573783
Monoisotopic Mass554.11573783
Topological Polar Surface Area173 Ų
Heavy Atom Count37
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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