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pamoate(2-); bis(vankin)

pamoate(2-); bis(vankin)

CAS: 3546-41-6

Formula: C75H70N6O6

SMILES: CN(C)C1=CC2=CC=C(\C=C\C3=C(C)N(C(C)=C3)C3=CC=CC=C3)[N+](C)=C2C=C1.CN(C)C1=CC2=CC=C(\C=C\C3=C(C)N(C(C)=C3)C3=CC=CC=C3)[N+](C)=C2C=C1.OC1=C(CC2=C3C=CC=CC3=CC(C([O-])=O)=C2O)C2=CC=CC=C2C=C1C([O-])=O

IUPAC: bis(2-[(1E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium) 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate

InChI: InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;/p-2

Composition: C (78.24%), H (6.13%), N (7.30%), O (8.34%)

Molar Mass: 1151.421

Atom Count: 157

Heavy Atom Count: 87

Properties
Properties
Common Names N/A
Aromatic Ring Count 12
Asymmetric Atom Count 0
Exact Mass 1150.535683998
Formal Charge 0
FSP3 0.15
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 0
InChIKey OOPDAHSJBRZRPH-UHFFFAOYSA-L
Lipinski's Rule of Five
Molar Refractivity 136.12
Topological Polar Surface Area 12.05
Polarizability 48.5
Ring Count 12
Rotatable Bond Count 12

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