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IR-895

CAT: 0926-FI178999-01Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-FI178999-01Size:0.1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
34411-77-3
MDL Number
MFCD00197997
Smiles
CN (C) C1=CC=C (C=C1) C (=C2C=CC (=[N+] (C) C) C=C2) /C=C/C=C/C=C (C3=CC=C (C=C3) N (C) C) C4=CC=C (C=C4) N (C) C.[O-]Cl (=O) (=O) =O
Molecular Formula
C39H45ClN4O4
Molecular Weight
669.25 g/mol
Controlled
No

Chemical Information

Dimethyl[4-[1,7,7-tris(4-dimethylaminophenyl)-2,4,6-heptatrienylidene]-2,5-cyclohexadien-1-ylidene]ammonium perchlorate
CAS Number34411-77-3
PubChem CID16212511
IUPAC Namedimethyl-[4-[(2E,4E)-1,7,7-tris[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
Molecular FormulaC39H45ClN4O4
Molecular Weight669.2
Topological Polar Surface Area87
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count48
Formal Charge0
Complexity1030
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)/C=C/C=C/C=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C39H45N4.ClHO4/c1-40(2)34-22-14-30(15-23-34)38(31-16-24-35(25-17-31)41(3)4)12-10-9-11-13-39(32-18-26-36(27-19-32)42(5)6)33-20-28-37(29-21-33)43(7)8;2-1(3,4)5/h9-29H,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
WEIPOKGKSDINKW-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Dimethyl[4-[1,7,7-tris(4-dimethylaminophenyl)-2,4,6-heptatrienylidene]-2,5-cyclohexadien-1-ylidene]ammonium perchlorate
CAS: 34411-77-3
CID: 16212511
Formula: C39H45ClN4O4
MW: 669.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight669.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass668.3129336
Monoisotopic Mass668.3129336
Topological Polar Surface Area87 Ų
Heavy Atom Count48
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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