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Tallimustine HCl

CAT: 0127-BUP08268-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08268-01Size:5 mg
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CAS Number
118438-45-2
Synonyms
Tallimustine HCl (115308-98-0 Free base)
Purity
=98%
Smiles
Cl.O=C(NC=1C=C(C(=O)NC=2C=C(C(=O)NC=3C=C(C(=O)NCCC(=N)N)N(C3)C)N(C2)C)N(C1)C)C4=CC=C(C=C4)N(CCCl)CCCl

Chemical Information

Tallimustine hydrochloride
CAS Number118438-45-2
PubChem CID6918104
IUPAC NameN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
Molecular FormulaC32H39Cl3N10O4
Molecular Weight734.1
Topological Polar Surface Area184
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Heavy Atom Count49
Formal Charge0
Complexity1140
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)C4=CC=C(C=C4)N(CCCl)CCCl.Cl
InChI
InChI=1S/C32H38Cl2N10O4.ClH/c1-41-18-22(14-25(41)30(46)37-11-8-28(35)36)39-32(48)27-16-23(19-43(27)3)40-31(47)26-15-21(17-42(26)2)38-29(45)20-4-6-24(7-5-20)44(12-9-33)13-10-34;/h4-7,14-19H,8-13H2,1-3H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,48)(H,40,47);1H
InChIKey
BLSOATWWAGIRGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tallimustine hydrochloride
CAS: 118438-45-2
CID: 6918104
Formula: C32H39Cl3N10O4
MW: 734.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight734.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Exact Mass732.222133
Monoisotopic Mass732.222133
Topological Polar Surface Area184 Ų
Heavy Atom Count49
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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